[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate

C40H58O2 — CID 90094147

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C40H58O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39(41)42-34-32-36(3)27-24-26-35(2)30-31-38-37(4)28-25-33-40(38,5)6/h15-24,26-27,29-32H,7-14,25,28,33-34H2,1-6H3
InChIKeySDBOXWHZMUACPT-UHFFFAOYSA-N
MW570.90 g/mol
LogP11.98
Rot. Bonds19

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate (PubChem CID 90094147) has the molecular formula C40H58O2 and a molecular weight of 570.90 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate
PubChem CID90094147
Molecular FormulaC40H58O2
Molecular Weight570.90 g/mol
Exact Mass570.44
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C40H58O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39(41)42-34-32-36(3)27-24-26-35(2)30-31-38-37(4)28-25-33-40(38,5)6/h15-24,26-27,29-32H,7-14,25,28,33-34H2,1-6H3
InChIKeySDBOXWHZMUACPT-UHFFFAOYSA-N
XLogP11.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate
CID 165274639
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (8Z,11Z)-octadeca-8,11-dienoate
CID 102425699
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 165305781
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] docosanoate
CID 11678860
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 165296204
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,11-dienoic acid
CID 91191344
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
CID 175595647
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate (CID 90094147) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate?
The InChIKey is SDBOXWHZMUACPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39(41)42-34-32-36(3)27-24-26-35(2)30-31-38-37(4)28-25-33-40(38,5)6/h15-24,26-27,29-32H,7-14,25,28,33-34H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate has a molecular weight of 570.90 g/mol, XLogP of 11.98, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] icosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 90094147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).