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

C21H30O2 — CID 87583951

IUPAC(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C)=C(C)C(=O)O
InChIInChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7?,13-12?,15-9-,18-16?
InChIKeyJBPFZFHPMYJRDQ-CGBWGVGDSA-N
MW314.47 g/mol
LogP5.99
Rot. Bonds5

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

(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 87583951) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID87583951
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC(C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C)=C(C)C(=O)O
InChIInChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7?,13-12?,15-9-,18-16?
InChIKeyJBPFZFHPMYJRDQ-CGBWGVGDSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Related Compounds

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(2E,4Z,6Z,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175557867
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
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
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(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;platinum
CID 87812938
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraene-1,2-diol
CID 174671304
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151

Frequently Asked Questions

What is the IUPAC name of (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (CID 87583951) is (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is CC(C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C)=C(C)C(=O)O.
What is the InChIKey of (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is JBPFZFHPMYJRDQ-CGBWGVGDSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7?,13-12?,15-9-,18-16?.
What are the key properties of (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 87583951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).