3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C41H56O3 — CID 102508145

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC(/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)C(C)(C)O
InChIInChI=1S/C41H56O3/c1-31(19-14-21-33(3)22-16-24-35(5)26-28-39(44-11)41(9,10)43)17-12-13-18-32(2)20-15-23-34(4)25-27-37-36(6)38(42)29-30-40(37,7)8/h12-28,39,43H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKeyJSNJWVUHVVIVLK-FRYALAJISA-N
MW596.90 g/mol
LogP10.55
Rot. Bonds14

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 102508145) has the molecular formula C41H56O3 and a molecular weight of 596.90 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID102508145
Molecular FormulaC41H56O3
Molecular Weight596.90 g/mol
Exact Mass596.42
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC(/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)C(C)(C)O
InChIInChI=1S/C41H56O3/c1-31(19-14-21-33(3)22-16-24-35(5)26-28-39(44-11)41(9,10)43)17-12-13-18-32(2)20-15-23-34(4)25-27-37-36(6)38(42)29-30-40(37,7)8/h12-28,39,43H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+
InChIKeyJSNJWVUHVVIVLK-FRYALAJISA-N
XLogP10.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 5281227
6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 162933317
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 87443667
2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
CID 143285180
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)undeca-2,4,6,8,10-pentaenoic acid
CID 100976828
(6R)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 121489474
[3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 54524403
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036396
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036395

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 102508145) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is COC(/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)C(C)(C)O.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is JSNJWVUHVVIVLK-FRYALAJISA-N. The full InChI is InChI=1S/C41H56O3/c1-31(19-14-21-33(3)22-16-24-35(5)26-28-39(44-11)41(9,10)43)17-12-13-18-32(2)20-15-23-34(4)25-27-37-36(6)38(42)29-30-40(37,7)8/h12-28,39,43H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 596.90 g/mol, XLogP of 10.55, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102508145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).