3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one

C42H58O4 — CID 87443698

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC1CC(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(C)/C=C/C(O)C(C)(C)OC)=C(C)C1=O
InChIInChI=1S/C42H58O4/c1-31(20-15-22-33(3)23-17-25-35(5)27-29-39(43)42(9,10)46-12)18-13-14-19-32(2)21-16-24-34(4)26-28-37-36(6)40(44)38(45-11)30-41(37,7)8/h13-29,38-39,43H,30H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,31-18+,32-19+,33-22+,34-24+,35-25+
InChIKeyCZVUBKOBPXNKSG-OVZHCKCYSA-N
MW626.92 g/mol
LogP10.17
Rot. Bonds15

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 87443698) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID87443698
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCOC1CC(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(C)/C=C/C(O)C(C)(C)OC)=C(C)C1=O
InChIInChI=1S/C42H58O4/c1-31(20-15-22-33(3)23-17-25-35(5)27-29-39(43)42(9,10)46-12)18-13-14-19-32(2)21-16-24-34(4)26-28-37-36(6)40(44)38(45-11)30-41(37,7)8/h13-29,38-39,43H,30H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,31-18+,32-19+,33-22+,34-24+,35-25+
InChIKeyCZVUBKOBPXNKSG-OVZHCKCYSA-N
XLogP10.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 87443698) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-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)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one is COC1CC(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(C)/C=C/C(O)C(C)(C)OC)=C(C)C1=O.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is CZVUBKOBPXNKSG-OVZHCKCYSA-N. The full InChI is InChI=1S/C42H58O4/c1-31(20-15-22-33(3)23-17-25-35(5)27-29-39(43)42(9,10)46-12)18-13-14-19-32(2)21-16-24-34(4)26-28-37-36(6)40(44)38(45-11)30-41(37,7)8/h13-29,38-39,43H,30H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,31-18+,32-19+,33-22+,34-24+,35-25+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 626.92 g/mol, XLogP of 10.17, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 87443698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).