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

C26H31NO3 — CID 122535714

IUPAC(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-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)(C(=O)Nc2ccccc2)CCC1
InChIInChI=1S/C26H31NO3/c1-19(10-8-11-20(2)18-24(28)29)15-16-23-21(3)12-9-17-26(23,4)25(30)27-22-13-6-5-7-14-22/h5-8,10-11,13-16,18H,9,12,17H2,1-4H3,(H,27,30)(H,28,29)/b11-8+,16-15+,19-10+,20-18+/t26-/m1/s1
InChIKeyJTKJNBPGNVDIFE-MCIYYNEHSA-N
MW405.54 g/mol
LogP6.22
Rot. Bonds7

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

(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 122535714) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID122535714
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-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)(C(=O)Nc2ccccc2)CCC1
InChIInChI=1S/C26H31NO3/c1-19(10-8-11-20(2)18-24(28)29)15-16-23-21(3)12-9-17-26(23,4)25(30)27-22-13-6-5-7-14-22/h5-8,10-11,13-16,18H,9,12,17H2,1-4H3,(H,27,30)(H,28,29)/b11-8+,16-15+,19-10+,20-18+/t26-/m1/s1
InChIKeyJTKJNBPGNVDIFE-MCIYYNEHSA-N
XLogP6.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 122535714) is (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-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)(C(=O)Nc2ccccc2)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is JTKJNBPGNVDIFE-MCIYYNEHSA-N. The full InChI is InChI=1S/C26H31NO3/c1-19(10-8-11-20(2)18-24(28)29)15-16-23-21(3)12-9-17-26(23,4)25(30)27-22-13-6-5-7-14-22/h5-8,10-11,13-16,18H,9,12,17H2,1-4H3,(H,27,30)(H,28,29)/b11-8+,16-15+,19-10+,20-18+/t26-/m1/s1.
What are the key properties of (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 405.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(phenylcarbamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 122535714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).