3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid

C21H32O3 — CID 154142609

IUPAC3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)(O)C(C)C(=O)O
InChIInChI=1S/C21H32O3/c1-15(9-7-14-21(6,24)17(3)19(22)23)11-12-18-16(2)10-8-13-20(18,4)5/h7,9,11-12,14,17,24H,8,10,13H2,1-6H3,(H,22,23)
InChIKeyNVKXKCHKKMMFPQ-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.04
Rot. Bonds6

About 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid

3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid (PubChem CID 154142609) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid.

Molecular Properties

Compound Name3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
PubChem CID154142609
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)(O)C(C)C(=O)O
InChIInChI=1S/C21H32O3/c1-15(9-7-14-21(6,24)17(3)19(22)23)11-12-18-16(2)10-8-13-20(18,4)5/h7,9,11-12,14,17,24H,8,10,13H2,1-6H3,(H,22,23)
InChIKeyNVKXKCHKKMMFPQ-UHFFFAOYSA-N
XLogP5.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid with MolForge

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Related Compounds

2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
2-[[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]amino]propanoic acid
CID 143027333
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The IUPAC name of 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid (CID 154142609) is 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid.
What is the SMILES notation for 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The canonical SMILES for 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)(O)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
The InChIKey is NVKXKCHKKMMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-15(9-7-14-21(6,24)17(3)19(22)23)11-12-18-16(2)10-8-13-20(18,4)5/h7,9,11-12,14,17,24H,8,10,13H2,1-6H3,(H,22,23).
What are the key properties of 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid?
3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid is sourced from PubChem (CID 154142609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).