Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2432
- Core Entity Id
- 5890
- Source Entity Count
- 1
- Preferred Name
- 2-pentanone,4-cyclohexylidene-3,3-diethyl-
- Name En
- Pubchem Id
- 606202
- Smiles Canonical
- CCC(CC)(C(=C1CCCCC1)C)C(=O)C
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- PPJNNRNUEHDYSI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H26O/c1-5-15(6-2,13(4)16)12(3)14-10-8-7-9-11-14/h5-11H2,1-4H3
- Isomeric Smiles
- CCC(CC)(C(=C1CCCCC1)C)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6624
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-pentanone,4-cyclohexylidene-3,3-diethyl-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-pentanone,4-cyclohexylidene-3,3-diethyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-pentanone,4-cyclohexylidene-3,3-diethyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Pentanone, 4-cyclohexylidene-3,3-diethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentanone, 4-cyclohexylidene-3,3-diethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Cyclohexylidene-3,3-diethyl-2-pentanone #
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Cyclohexylidene-3,3-diethyl-2-pentanone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
PPJNNRNUEHDYSI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
PPJNNRNUEHDYSI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Pentanone, 4-cyclohexylidene-3,3-diethyl-4-Cyclohexylidene-3,3-diethyl-2-pentanone #PPJNNRNUEHDYSI-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006299
Npass
NPC129946
Tcmid
40857
Pub Chem
606202
Tcmbank
TCMBANKIN018482
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26O/c1-5-15(6-2,13(4)16)12(3)14-10-8-7-9-11-14/h5-11H2,1-4H3
Mol Wt
222.3719999999999
Smiles
CCC(CC)(C(=C1CCCCC1)C)C(=O)C
Mol Log P
4.662400000000004
In Ch Ikey
PPJNNRNUEHDYSI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.632
Num Hacceptors
1
Isomeric Smiles
CCC(CC)(C(=C1CCCCC1)C)C(=O)C
Canonical Smiles
CCC(CC)(C(=C1CCCCC1)C)C(=O)C
Herb Alias Names
PPJNNRNUEHDYSI-UHFFFAOYSA-N2-Pentanone, 4-cyclohexylidene-3,3-diethyl-4-Cyclohexylidene-3,3-diethyl-2-pentanone #
Molecular Weight
222.37 g/mol
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
4