Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 207
- Core Entity Id
- 2063
- Source Entity Count
- 1
- Preferred Name
- 2,2-dimethylpentane
- Name En
- Pubchem Id
- 11542
- Smiles Canonical
- CCCC(C)(C)C
- Molecular Formula
- C7H16
- Molecular Weight
- 100.2050
- Inchikey
- CXOWYJMDMMMMJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
- Isomeric Smiles
- CCCC(C)(C)C
- Cas Id
- 590-35-2
- Ob Score
- 55.3286
- Mol Logp
- 2.8326
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2-Dimethylpentane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2-DIMETHYLPENTANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2-DIMETHYLPENTANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2-Dimethylpentane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2-dimethylpentane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2-dimethylpentane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,1,1-Trimethylbutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,1-Trimethylbutane
Role
alias
Source
HERB_v2
Preferred
No
Name
110671_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
41060_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
590-35-2
Role
alias
Source
HERB_v2
Preferred
No
Name
590-35-2
Role
alias
Source
TCMBank
Preferred
No
Name
590-35-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5060439
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID5060439
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-680-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-680-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-680-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
FR-2131
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
M82T90QEVX
Role
alias
Source
HERB_v2
Preferred
No
Name
M82T90QEVX
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009404
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009404
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentane, 2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentane, 2,2-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Pentane, 2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M82T90QEVX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M82T90QEVX
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1,1-Trimethylbutane110671_ALDRICH41060_FLUKA590-35-2DTXSID5060439EINECS 209-680-5FR-2131InChI=1/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4HM82T90QEVXMFCD00009404Pentane, 2,2-dimethyl-UNII-M82T90QEVX
Cross References
Trusted external identifiers retained for this final record.
Cas
590-35-2
Herb
HBIN003712
Tcmsp
MOL004847
Sym Map
SMIT06696
Pub Chem
11542
Tcmbank
TCMBANKIN021778
Etcm Ingredient
2,2-DIMETHYLPENTANE
Itcmdb Generated
ITX-INGREDIENT-1E131ED8E059
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3
Mol Wt
100.205
Cas Id
590-35-2
Smiles
CCCC(C)(C)C
Mol Log P
2.832600000000001
Version
v1,v2
In Ch Ikey
CXOWYJMDMMMMJO-UHFFFAOYSA-N
Ob Score
55.3286406155.32864155.329
Suppress
0
Num Hdonors
0
Drug Likeness
0.475
Num Hacceptors
0
Isomeric Smiles
CCCC(C)(C)C
Molecule Weight
100.23
Canonical Smiles
CCCC(C)(C)C
Herb Alias Names
590-35-2Pentane, 2,2-dimethyl-UNII-M82T90QEVXEINECS 209-680-5M82T90QEVX1,1,1-TrimethylbutaneDTXSID5060439Pentane, 2,2-dimethyl-MFCD00009404
Molecular Weight
100.130
Molecular Weight
100.2
Molecular Formula
C7H16
Molecular Formula
C7H16
Molecular Formula
C7H16
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.475