3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate

C40H70O4 — CID 162944799

About 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate

3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate (PubChem CID 162944799) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate.

Molecular Properties

• Compound Name: 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate
• PubChem CID: 162944799
• Molecular Formula: C40H70O4
• Molecular Weight: 615.00 g/mol
• Exact Mass: 614.53
• IUPAC Name: 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate
• SMILES: CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C)(O)C1(C)CCC=C(C)CCC=C(C)CCCC(C)C
• InChI: InChI=1S/C40H70O4/c1-9-10-11-12-13-14-15-26-38(42)44-30-19-25-37-36(35(6)31-41)27-29-40(8,43)39(37,7)28-18-24-34(5)23-17-22-33(4)21-16-20-32(2)3/h22,24,31-32,37,43H,9-21,23,25-30H2,1-8H3
• InChIKey: JZWIUMRLWZVVKJ-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.00
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate?

The IUPAC name of 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate (CID 162944799) is 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate.

What is the SMILES notation for 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate?

The canonical SMILES for 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate is CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C)(O)C1(C)CCC=C(C)CCC=C(C)CCCC(C)C.

What is the InChIKey of 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate?

The InChIKey is JZWIUMRLWZVVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O4/c1-9-10-11-12-13-14-15-26-38(42)44-30-19-25-37-36(35(6)31-41)27-29-40(8,43)39(37,7)28-18-24-34(5)23-17-22-33(4)21-16-20-32(2)3/h22,24,31-32,37,43H,9-21,23,25-30H2,1-8H3.

What are the key properties of 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate?

3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate has a molecular weight of 615.00 g/mol, XLogP of 11.41, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate is sourced from PubChem (CID 162944799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).