3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one

C37H62O — CID 72799129

IUPAC3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one
SMILESCCCCCCCCCCCCCCCC(=O)CCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C37H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27-35(38)28-21-25-32(2)23-20-24-33(3)29-30-36-34(4)26-22-31-37(36,5)6/h20,23-25,29-30H,7-19,21-22,26-28,31H2,1-6H3
InChIKeyKXFFIZKOMAFYQE-UHFFFAOYSA-N
MW522.90 g/mol
LogP12.35
Rot. Bonds21

About 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one

3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one (PubChem CID 72799129) has the molecular formula C37H62O and a molecular weight of 522.90 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one.

Molecular Properties

Compound Name3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one
PubChem CID72799129
Molecular FormulaC37H62O
Molecular Weight522.90 g/mol
Exact Mass522.48
IUPAC Name3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one
SMILESCCCCCCCCCCCCCCCC(=O)CCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C37H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27-35(38)28-21-25-32(2)23-20-24-33(3)29-30-36-34(4)26-22-31-37(36,5)6/h20,23-25,29-30H,7-19,21-22,26-28,31H2,1-6H3
InChIKeyKXFFIZKOMAFYQE-UHFFFAOYSA-N
XLogP12.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one with MolForge

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Launch Full Analysis

Related Compounds

(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544
[(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] hexanoate
CID 5352716
(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-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-tetraenyl] (Z)-tetracos-13-enoate
CID 165274639
1,3,3-trimethyl-2-[(1E,3E,5Z,7E,9E,11E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,15,17-octaenyl]cyclohexene
CID 155926577
[(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
[(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (9E,12E)-octadeca-9,12-dienoate
CID 20839442
[(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
2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 90476788

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one?
The IUPAC name of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one (CID 72799129) is 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one.
What is the SMILES notation for 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one?
The canonical SMILES for 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one is CCCCCCCCCCCCCCCC(=O)CCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one?
The InChIKey is KXFFIZKOMAFYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27-35(38)28-21-25-32(2)23-20-24-33(3)29-30-36-34(4)26-22-31-37(36,5)6/h20,23-25,29-30H,7-19,21-22,26-28,31H2,1-6H3.
What are the key properties of 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one?
3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one has a molecular weight of 522.90 g/mol, XLogP of 12.35, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexacosa-1,3,5,7-tetraen-11-one is sourced from PubChem (CID 72799129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).