acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid

C40H62O5 — CID 87603032

IUPACacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C22H30O3.C18H32O2/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7,9-10,12-13,15H,8,11,14H2,1-6H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-7+,13-12+,16-9+,17-15+;7-6-,10-9-
InChIKeySQEHLZHIXGKOOV-CLTCZVJHSA-N
MW622.93 g/mol
LogP11.49
Rot. Bonds19

About acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid

acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 87603032) has the molecular formula C40H62O5 and a molecular weight of 622.93 g/mol. Its IUPAC name is acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Nameacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID87603032
Molecular FormulaC40H62O5
Molecular Weight622.93 g/mol
Exact Mass622.46
IUPAC Nameacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C22H30O3.C18H32O2/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7,9-10,12-13,15H,8,11,14H2,1-6H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-7+,13-12+,16-9+,17-15+;7-6-,10-9-
InChIKeySQEHLZHIXGKOOV-CLTCZVJHSA-N
XLogP11.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 173087203
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-octadec-9-enoic acid
CID 90659725
(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
[(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] (9Z,12Z)-heptadeca-9,12-dienoate
CID 165296204
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadeca-9,12-dienoic acid
CID 54238442
[(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
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;2-[(1E,3E,5E,7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaene;(3Z,6Z,9Z,12Z,15Z)-icosa-3,6,9,12,15-pentaene;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene;(3Z,6Z,9Z)-octadeca-3,6,9-triene
CID 161047890
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanoate;hexadecanoic acid
CID 88505746
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
CID 102027555

Frequently Asked Questions

What is the IUPAC name of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 87603032) is acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid is CC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is SQEHLZHIXGKOOV-CLTCZVJHSA-N. The full InChI is InChI=1S/C22H30O3.C18H32O2/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7,9-10,12-13,15H,8,11,14H2,1-6H3;6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-7+,13-12+,16-9+,17-15+;7-6-,10-9-.
What are the key properties of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 622.93 g/mol, XLogP of 11.49, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 87603032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).