Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4368
- Core Entity Id
- 8044
- Source Entity Count
- 1
- Preferred Name
- 3-ethyl-3-methylheptane
- Name En
- Pubchem Id
- 140213
- Smiles Canonical
- CCCCC(C)(CC)CC
- Molecular Formula
- C10H22
- Molecular Weight
- 142.2860
- Inchikey
- HSOMNBKXPGCNBH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H3
- Isomeric Smiles
- CCCCC(C)(CC)CC
- Cas Id
- 17302-01-1
- Ob Score
- 37.3340
- Mol Logp
- 4.0029
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Ethyl-3-Methylheptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Ethyl-3-Methylheptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Ethyl-3-methylheptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Ethyl-3-methylheptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-ethyl-3-methylheptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-ethyl-3-methylheptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17302-01-1
Role
alias
Source
TCMBank
Preferred
No
Name
17302-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
17302-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ethyl-3-methyl-heptane
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID0091986
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID0091986
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10169495
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10169495
Role
alias
Source
itcmdb_public
Preferred
No
Name
E0304
Role
alias
Source
HERB_v2
Preferred
No
Name
E0304
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 3-ethyl-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 3-ethyl-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Heptane, 3-ethyl-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00048812
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00048812
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q5651948
Role
alias
Source
HERB_v2
Preferred
No
Name
Q5651948
Role
alias
Source
itcmdb_public
Preferred
No
Name
T71920
Role
alias
Source
HERB_v2
Preferred
No
Name
T71920
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17302-01-13-ethyl-3-methyl-heptaneDTXCID0091986DTXSID10169495E0304Heptane, 3-ethyl-3-methyl-InChI=1/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4HMFCD00048812Q5651948T71920
Cross References
Trusted external identifiers retained for this final record.
Cas
17302-01-1
Herb
HBIN008522
Tcmsp
MOL005293
Sym Map
SMIT07075
Pub Chem
140213
Tcmbank
TCMBANKIN001837
Etcm Ingredient
3-Ethyl-3-methylheptane
Itcmdb Generated
ITX-INGREDIENT-E84771F9B368
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H3
Mol Wt
142.286
Cas Id
17302-01-1
Smiles
CCCCC(C)(CC)CC
Mol Log P
4.002900000000003
Version
v1,v2
In Ch Ikey
HSOMNBKXPGCNBH-UHFFFAOYSA-N
Ob Score
37.33437.3344708237.334471
Suppress
0
Num Hdonors
0
Drug Likeness
0.544
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)(CC)CC
Molecule Weight
142.32
Canonical Smiles
CCCCC(C)(CC)CC
Herb Alias Names
17302-01-1Heptane, 3-ethyl-3-methyl-DTXSID10169495MFCD00048812DTXCID0091986E0304T71920Q5651948
Molecular Weight
142.170
Molecular Weight
142.28
Molecular Formula
C10H22
Molecular Formula
C10H22
Molecular Formula
C10H22
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.544