Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37714
- Core Entity Id
- 58178
- Source Entity Count
- 1
- Preferred Name
- 1,1-dimethoxy-2-methylpropane
- Name En
- Pubchem Id
- 15619
- Smiles Canonical
- CC(C)C(OC)OC
- Molecular Formula
- C6H14O2
- Molecular Weight
- 118.1760
- Inchikey
- YINGOXPFQFTXIX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H14O2/c1-5(2)6(7-3)8-4/h5-6H,1-4H3
- Isomeric Smiles
- CC(C)C(OC)OC
- Cas Id
- 41632-89-7
- Ob Score
- 84.1140
- Mol Logp
- 1.2613
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,1-Dimethoxy-2-Methylpropane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,1-DIMETHOXY-2-METHYLPROPANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,1-DIMETHOXY-2-METHYLPROPANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,1-Dimethoxy-2-Methylpropane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,1-dimethoxy-2-methylpropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,1-dimethoxy-2-methylpropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,1-dimethoxy-2-methyl-propane
Role
alias
Source
TCMBank
Preferred
No
Name
41632-89-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
41632-89-7
Role
alias
Source
HERB_v2
Preferred
No
Name
41632-89-7
Role
alias
Source
TCMBank
Preferred
No
Name
AS-78288
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-78288
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40116937
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40116937
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30194446
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30194446
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutylaldehyde dimethyl acetal
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutylaldehyde dimethyl acetal
Role
alias
Source
TCMBank
Preferred
No
Name
Isobutylaldehyde dimethyl acetal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobutyraldehyde dimethylacetal
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobutyraldehyde dimethylacetal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propane, 1,1-dimethoxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane, 1,1-dimethoxy-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Propane, 1,1-dimethoxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propane, 2-methyl, 1,1-dimethoxy
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane, 2-methyl, 1,1-dimethoxy
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL133571
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL133571
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1-dimethoxy-2-methyl-propane41632-89-7AS-78288DTXCID40116937DTXSID30194446Isobutylaldehyde dimethyl acetalIsobutyraldehyde dimethylacetalPropane, 1,1-dimethoxy-2-methyl-Propane, 2-methyl, 1,1-dimethoxySCHEMBL133571
Cross References
Trusted external identifiers retained for this final record.
Cas
41632-89-7
Herb
HBIN000408
Tcmsp
MOL010666
Sym Map
SMIT11675
Pub Chem
15619
Tcmbank
TCMBANKIN024837
Etcm Ingredient
1,1-DIMETHOXY-2-METHYLPROPANE
Itcmdb Generated
ITX-INGREDIENT-3690D970CE05
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H14O2/c1-5(2)6(7-3)8-4/h5-6H,1-4H3
Mol Wt
118.176
Cas Id
41632-89-7
Smiles
CC(C)C(OC)OC
Mol Log P
1.2613
Version
v1,v2
In Ch Ikey
YINGOXPFQFTXIX-UHFFFAOYSA-N
Ob Score
84.11484.1143319484.114332
Suppress
0
Num Hdonors
0
Drug Likeness
0.519
Num Hacceptors
2
Isomeric Smiles
CC(C)C(OC)OC
Molecule Weight
118.2
Canonical Smiles
CC(C)C(OC)OC
Herb Alias Names
41632-89-7Propane, 1,1-dimethoxy-2-methyl-Isobutylaldehyde dimethyl acetalIsobutyraldehyde dimethylacetalDTXSID30194446Propane, 2-methyl, 1,1-dimethoxySCHEMBL133571DTXCID40116937AS-78288
Molecular Weight
118.100
Molecular Weight
118.17 g/mol
Molecular Formula
C6H14O2
Molecular Formula
C6H14O2
Molecular Formula
C6H14O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.519