Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 149
- Core Entity Id
- 1463
- Source Entity Count
- 1
- Preferred Name
- 2,2,4,6,6-pentamethyl-heptane
- Name En
- Pubchem Id
- 26058
- Smiles Canonical
- CC(CC(C)(C)C)CC(C)(C)C
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- VKPSKYDESGTTFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
- Isomeric Smiles
- CC(CC(C)(C)C)CC(C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4949
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2,4,6,6- Pentamethyl- Heptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2,4,6,6- Pentamethyl- Heptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2,4,6,6-pentamethyl-heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2,4,6,6-pentamethyl-heptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2,4,6,6-pentamethylheptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13475-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
13475-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,4,6,6-PENTAMETHYLHEPTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,4,6,6-PENTAMETHYLHEPTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12 ISOPARAFFIN
Role
alias
Source
HERB_v2
Preferred
No
Name
C12 ISOPARAFFIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:77509
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:77509
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0042034
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0042034
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 236-757-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 236-757-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 2,2,4,6,6-pentamethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 2,2,4,6,6-pentamethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Permethyl 99A
Role
alias
Source
HERB_v2
Preferred
No
Name
Permethyl 99A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-A8289P68Y2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-A8289P68Y2
Role
alias
Source
itcmdb_public
Preferred
No
Name
VKPSKYDESGTTFR-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
VKPSKYDESGTTFR-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,4,6,6- pentamethyl- Heptane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2,4,6,6- Pentamethyl- Heptane2,2,4,6,6-pentamethylheptane13475-82-6C12 ISOPARAFFINCHEBI:77509DTXSID0042034EINECS 236-757-0Heptane, 2,2,4,6,6-pentamethyl-Permethyl 99AUNII-A8289P68Y2VKPSKYDESGTTFR-UHFFFAOYSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003653HBIN029097
Npass
NPC48747
Tcmid
4057040571
Sym Map
SMIT20471
Pub Chem
26058
Tcmbank
TCMBANKIN059319
Etcm Ingredient
2,2,4,6,6-pentamethylheptane
Itcmdb Generated
ITX-INGREDIENT-671733BB3B4AITX-INGREDIENT-A4802801D8B6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
Mol Wt
170.34
Smiles
CC(CC(C)(C)C)CC(C)(C)C
Mol Log P
4.494900000000004
Version
v2
In Ch Ikey
VKPSKYDESGTTFR-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.572
Num Hacceptors
0
Isomeric Smiles
CC(CC(C)(C)C)CC(C)(C)C
Canonical Smiles
CC(CC(C)(C)C)CC(C)(C)C
Herb Alias Names
2,2,4,6,6-PENTAMETHYLHEPTANE13475-82-6Heptane, 2,2,4,6,6-pentamethyl-Permethyl 99AUNII-A8289P68Y2C12 ISOPARAFFINEINECS 236-757-0DTXSID0042034CHEBI:77509VKPSKYDESGTTFR-UHFFFAOYSA-
Molecular Weight
170.200
Molecular Weight
170.33 g/mol
Molecular Formula
C12H26
Molecular Formula
C12H26
Molecular Formula
C12H26
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.572