(2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one

C21H34O2 — CID 10710714

About (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one

(2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one (PubChem CID 10710714) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one.

Molecular Properties

• Compound Name: (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
• PubChem CID: 10710714
• Molecular Formula: C21H34O2
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.26
• IUPAC Name: (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
• SMILES: CO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\C(=O)C/C(C)=C/CC1
• InChI: InChI=1S/C21H34O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19H,7,9-10,12,14H2,1-6H3/b13-11+,17-8+,18-15-/t19-,21-/m1/s1
• InChIKey: CURKPQUIRKLGEJ-YNDMBLGRSA-N
• XLogP: 5.65
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	318.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?

The IUPAC name of (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one (CID 10710714) is (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one.

What is the SMILES notation for (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?

The canonical SMILES for (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one is CO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\C(=O)C/C(C)=C/CC1.

What is the InChIKey of (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?

The InChIKey is CURKPQUIRKLGEJ-YNDMBLGRSA-N. The full InChI is InChI=1S/C21H34O2/c1-16(2)19-10-9-18(4)15-20(22)14-17(3)8-7-12-21(5,23-6)13-11-19/h8,11,13,15-16,19H,7,9-10,12,14H2,1-6H3/b13-11+,17-8+,18-15-/t19-,21-/m1/s1.

What are the key properties of (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?

(2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one has a molecular weight of 318.50 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one is sourced from PubChem (CID 10710714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).