Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2181
- Core Entity Id
- 5613
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-5-propyl nonane
- Name En
- Pubchem Id
- 545954
- Smiles Canonical
- CCCCC(CCC)CCC(C)C
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- CABCROIGBFQLHZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H28/c1-5-7-9-13(8-6-2)11-10-12(3)4/h12-13H,5-11H2,1-4H3
- Isomeric Smiles
- CCCCC(CCC)CCC(C)C
- Cas Id
- 31081-17-1
- Ob Score
- 15.2760
- Mol Logp
- 5.0291
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-5-Propyl -Nonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-5-propyl nonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-5-propyl nonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-5-propyl nonane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-5-propyl nonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyl-5-propylnonane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-5-propylnonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-propyl -nonane
Role
alias
Source
TCMBank
Preferred
No
Name
31081-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
31081-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
31081-17-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LC12C
Role
alias
Source
TCMBank
Preferred
No
Name
CABCROIGBFQLHZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NONANE,2-METHYL-5-PROPYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
NONANE,2-METHYL-5-PROPYL-
Role
alias
Source
TCMBank
Preferred
No
Name
NONANE,2-METHYL-5-PROPYL-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-5-Propyl -Nonane2-Methyl-5-propylnonane31081-17-1AC1LC12CCABCROIGBFQLHZ-UHFFFAOYSA-NNONANE,2-METHYL-5-PROPYL-
Cross References
Trusted external identifiers retained for this final record.
Cas
31081-17-1
Herb
HBIN006004
Npass
NPC32419
Tcmid
1468525475
Tcmsp
MOL004916
Sym Map
SMIT01125
Pub Chem
545954
Tcmbank
TCMBANKIN023247
Etcm Ingredient
2-Methyl-5-propyl nonane
Itcmdb Generated
ITX-INGREDIENT-E1491D44DCF1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-5-7-9-13(8-6-2)11-10-12(3)4/h12-13H,5-11H2,1-4H3
Mol Wt
184.367
Cas Id
31081-17-1
Smiles
CCCCC(CCC)CCC(C)C
Mol Log P
5.029100000000005
Version
v1
In Ch Ikey
CABCROIGBFQLHZ-UHFFFAOYSA-N
Ob Score
15.27615.27636415.27636407
Suppress
0
Num Hdonors
0
Drug Likeness
0.496
Num Hacceptors
0
Isomeric Smiles
CCCCC(CCC)CCC(C)C
Molecule Weight
184.41
Canonical Smiles
CCCCC(CCC)CCC(C)C
Herb Alias Names
2-Methyl-5-propylnonane31081-17-1NONANE,2-METHYL-5-PROPYL-Nonane, 2-methyl-5-propyl-2-Methyl-5-propylnonane #
Molecular Weight
184.220
Molecular Weight
184.36
Molecule Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.496