(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene

C27H44O — CID 162955790

IUPAC(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
SMILESC=C(CCC=C(C)C)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(\C)C[C@H]1OCC
InChIInChI=1S/C27H44O/c1-8-28-27-20-24(6)16-11-14-22(4)13-10-15-23(5)18-19-26(27)25(7)17-9-12-21(2)3/h12-13,16,18,26-27H,7-11,14-15,17,19-20H2,1-6H3/b22-13-,23-18+,24-16+/t26-,27-/m1/s1
InChIKeyWMCFQVVNOGHBSE-CLRKCOOUSA-N
MW384.65 g/mol
LogP8.50
Rot. Bonds6

About (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene

(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene (PubChem CID 162955790) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene.

Molecular Properties

Compound Name(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
PubChem CID162955790
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
SMILESC=C(CCC=C(C)C)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(\C)C[C@H]1OCC
InChIInChI=1S/C27H44O/c1-8-28-27-20-24(6)16-11-14-22(4)13-10-15-23(5)18-19-26(27)25(7)17-9-12-21(2)3/h12-13,16,18,26-27H,7-11,14-15,17,19-20H2,1-6H3/b22-13-,23-18+,24-16+/t26-,27-/m1/s1
InChIKeyWMCFQVVNOGHBSE-CLRKCOOUSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene?
The IUPAC name of (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene (CID 162955790) is (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene.
What is the SMILES notation for (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene?
The canonical SMILES for (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene is C=C(CCC=C(C)C)[C@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(\C)C[C@H]1OCC.
What is the InChIKey of (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene?
The InChIKey is WMCFQVVNOGHBSE-CLRKCOOUSA-N. The full InChI is InChI=1S/C27H44O/c1-8-28-27-20-24(6)16-11-14-22(4)13-10-15-23(5)18-19-26(27)25(7)17-9-12-21(2)3/h12-13,16,18,26-27H,7-11,14-15,17,19-20H2,1-6H3/b22-13-,23-18+,24-16+/t26-,27-/m1/s1.
What are the key properties of (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene?
(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene has a molecular weight of 384.65 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene is sourced from PubChem (CID 162955790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).