(9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one

C34H58O5 — CID 59459709

About (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one

(9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one (PubChem CID 59459709) has the molecular formula C34H58O5 and a molecular weight of 546.83 g/mol. Its IUPAC name is (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

• Compound Name: (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one
• PubChem CID: 59459709
• Molecular Formula: C34H58O5
• Molecular Weight: 546.83 g/mol
• Exact Mass: 546.43
• IUPAC Name: (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one
• SMILES: CCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(C)C(OC(C)O)/C=C/C1C
• InChI: InChI=1S/C34H58O5/c1-12-23(3)26(6)32-28(38-32)21-33(8,9)18-13-14-24(4)31-25(5)15-16-29(37-27(7)35)34(10,11)19-17-22(2)20-30(36)39-31/h13-16,18,22-23,25-29,31-32,35H,12,17,19-21H2,1-11H3/b16-15+,18-13+,24-14+
• InChIKey: CBDNGPXBLICGMZ-OEWYIGQNSA-N
• XLogP: 8.03
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one?

The IUPAC name of (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one (CID 59459709) is (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one.

What is the SMILES notation for (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one?

The canonical SMILES for (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one is CCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)(C)C(OC(C)O)/C=C/C1C.

What is the InChIKey of (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one?

The InChIKey is CBDNGPXBLICGMZ-OEWYIGQNSA-N. The full InChI is InChI=1S/C34H58O5/c1-12-23(3)26(6)32-28(38-32)21-33(8,9)18-13-14-24(4)31-25(5)15-16-29(37-27(7)35)34(10,11)19-17-22(2)20-30(36)39-31/h13-16,18,22-23,25-29,31-32,35H,12,17,19-21H2,1-11H3/b16-15+,18-13+,24-14+.

What are the key properties of (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one?

(9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 546.83 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-12-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-8-(1-hydroxyethoxy)-4,7,7,11-tetramethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 59459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).