[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C31H42O3 — CID 23374466

IUPAC[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=CC(C)(C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C=C(C)C1
InChIInChI=1S/C31H42O3/c1-22(14-15-27-26(5)13-10-16-30(27,6)7)11-9-12-23(2)18-29(33)34-21-28(32)31(8)19-24(3)17-25(4)20-31/h9,11-12,14-15,18-20H,10,13,16-17,21H2,1-8H3/b12-9+,15-14+,22-11+,23-18+
InChIKeyPJRMUJYXESPUOS-SGLCXXOFSA-N
MW462.67 g/mol
LogP7.93
Rot. Bonds8

About [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 23374466) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID23374466
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=CC(C)(C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C=C(C)C1
InChIInChI=1S/C31H42O3/c1-22(14-15-27-26(5)13-10-16-30(27,6)7)11-9-12-23(2)18-29(33)34-21-28(32)31(8)19-24(3)17-25(4)20-31/h9,11-12,14-15,18-20H,10,13,16-17,21H2,1-8H3/b12-9+,15-14+,22-11+,23-18+
InChIKeyPJRMUJYXESPUOS-SGLCXXOFSA-N
XLogP7.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 23374466) is [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=CC(C)(C(=O)COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C=C(C)C1.
What is the InChIKey of [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is PJRMUJYXESPUOS-SGLCXXOFSA-N. The full InChI is InChI=1S/C31H42O3/c1-22(14-15-27-26(5)13-10-16-30(27,6)7)11-9-12-23(2)18-29(33)34-21-28(32)31(8)19-24(3)17-25(4)20-31/h9,11-12,14-15,18-20H,10,13,16-17,21H2,1-8H3/b12-9+,15-14+,22-11+,23-18+.
What are the key properties of [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
[2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 462.67 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,5-trimethylcyclohexa-2,5-dien-1-yl)ethyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 23374466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).