(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C25H30O2 — CID 122535797

IUPAC(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@](C)(c2ccccc2)CCC1
InChIInChI=1S/C25H30O2/c1-19(10-8-11-20(2)18-24(26)27)15-16-23-21(3)12-9-17-25(23,4)22-13-6-5-7-14-22/h5-8,10-11,13-16,18H,9,12,17H2,1-4H3,(H,26,27)/b11-8+,16-15+,19-10+,20-18+/t25-/m0/s1
InChIKeyBAROPPQPSKPJEH-GEALLURYSA-N
MW362.51 g/mol
LogP6.53
Rot. Bonds6

About (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 122535797) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID122535797
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@](C)(c2ccccc2)CCC1
InChIInChI=1S/C25H30O2/c1-19(10-8-11-20(2)18-24(26)27)15-16-23-21(3)12-9-17-25(23,4)22-13-6-5-7-14-22/h5-8,10-11,13-16,18H,9,12,17H2,1-4H3,(H,26,27)/b11-8+,16-15+,19-10+,20-18+/t25-/m0/s1
InChIKeyBAROPPQPSKPJEH-GEALLURYSA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.53
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 (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(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
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
CID 161084269
(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
(2E,4E,6E,8E)-9-[(6R)-6-(dimethylcarbamoyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535816
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 88823726
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-(methylsulfamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535803
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(methylcarbamoylamino)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535785

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 122535797) is (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)[C@](C)(c2ccccc2)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is BAROPPQPSKPJEH-GEALLURYSA-N. The full InChI is InChI=1S/C25H30O2/c1-19(10-8-11-20(2)18-24(26)27)15-16-23-21(3)12-9-17-25(23,4)22-13-6-5-7-14-22/h5-8,10-11,13-16,18H,9,12,17H2,1-4H3,(H,26,27)/b11-8+,16-15+,19-10+,20-18+/t25-/m0/s1.
What are the key properties of (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 122535797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).