[4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate

C45H64O3 — CID 166463870

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate (PubChem CID 166463870) has the molecular formula C45H64O3 and a molecular weight of 653.00 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate
• PubChem CID: 166463870
• Molecular Formula: C45H64O3
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.49
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate
• SMILES: CCCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)=C(C)C1=O
• InChI: InChI=1S/C45H64O3/c1-13-19-43(46)48-42-32-45(11,12)41(40(10)44(42)47)29-28-36(6)25-17-23-34(4)21-14-15-22-35(5)24-18-27-38(8)31-39(9)30-37(7)26-16-20-33(2)3/h14-15,17-18,20-25,27-30,39,42H,13,16,19,26,31-32H2,1-12H3/b15-14+,23-17+,24-18+,29-28+,34-21+,35-22+,36-25+,37-30+,38-27+
• InChIKey: KZTMWIUEJGLRHW-ZRYUJDLPSA-N
• XLogP: 12.74
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.00
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate (CID 166463870) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate is CCCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC(C)/C=C(\C)CCC=C(C)C)=C(C)C1=O.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate?

The InChIKey is KZTMWIUEJGLRHW-ZRYUJDLPSA-N. The full InChI is InChI=1S/C45H64O3/c1-13-19-43(46)48-42-32-45(11,12)41(40(10)44(42)47)29-28-36(6)25-17-23-34(4)21-14-15-22-35(5)24-18-27-38(8)31-39(9)30-37(7)26-16-20-33(2)3/h14-15,17-18,20-25,27-30,39,42H,13,16,19,26,31-32H2,1-12H3/b15-14+,23-17+,24-18+,29-28+,34-21+,35-22+,36-25+,37-30+,38-27+.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate has a molecular weight of 653.00 g/mol, XLogP of 12.74, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,18,20,24-heptamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanoate is sourced from PubChem (CID 166463870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).