7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one

C25H40O3 — CID 167614183

About 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one

7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one (PubChem CID 167614183) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one.

Molecular Properties

• Compound Name: 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one
• PubChem CID: 167614183
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one
• SMILES: CCCCC/C=C\C/C=C\CC(O)C#CC1OC1CCCCC(C)(C)C(C)=O
• InChI: InChI=1S/C25H40O3/c1-5-6-7-8-9-10-11-12-13-16-22(27)18-19-24-23(28-24)17-14-15-20-25(3,4)21(2)26/h9-10,12-13,22-24,27H,5-8,11,14-17,20H2,1-4H3/b10-9-,13-12-
• InChIKey: GMVPTKCHBIKKEU-UTJQPWESSA-N
• XLogP: 5.77
• TPSA: 49.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one?

The IUPAC name of 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one (CID 167614183) is 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one.

What is the SMILES notation for 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one?

The canonical SMILES for 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one is CCCCC/C=C\C/C=C\CC(O)C#CC1OC1CCCCC(C)(C)C(C)=O.

What is the InChIKey of 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one?

The InChIKey is GMVPTKCHBIKKEU-UTJQPWESSA-N. The full InChI is InChI=1S/C25H40O3/c1-5-6-7-8-9-10-11-12-13-16-22(27)18-19-24-23(28-24)17-14-15-20-25(3,4)21(2)26/h9-10,12-13,22-24,27H,5-8,11,14-17,20H2,1-4H3/b10-9-,13-12-.

What are the key properties of 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one?

7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one has a molecular weight of 388.59 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(5Z,8Z)-3-hydroxytetradeca-5,8-dien-1-ynyl]oxiran-2-yl]-3,3-dimethylheptan-2-one is sourced from PubChem (CID 167614183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).