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

C26H42O — CID 163083230

IUPAC(1E,5Z,9E,12R,13S)-13-methoxy-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]1OC
InChIInChI=1S/C26H42O/c1-20(2)11-8-16-24(6)25-18-17-22(4)14-9-12-21(3)13-10-15-23(5)19-26(25)27-7/h11-12,15,17,25-26H,6,8-10,13-14,16,18-19H2,1-5,7H3/b21-12-,22-17+,23-15+/t25-,26+/m1/s1
InChIKeyFGDIMNAMJBFDNJ-RTYMIUGPSA-N
MW370.62 g/mol
LogP8.11
Rot. Bonds5

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

(1E,5Z,9E,12R,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene (PubChem CID 163083230) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is (1E,5Z,9E,12R,13S)-13-methoxy-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,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
PubChem CID163083230
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name(1E,5Z,9E,12R,13S)-13-methoxy-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]1OC
InChIInChI=1S/C26H42O/c1-20(2)11-8-16-24(6)25-18-17-22(4)14-9-12-21(3)13-10-15-23(5)19-26(25)27-7/h11-12,15,17,25-26H,6,8-10,13-14,16,18-19H2,1-5,7H3/b21-12-,22-17+,23-15+/t25-,26+/m1/s1
InChIKeyFGDIMNAMJBFDNJ-RTYMIUGPSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 58.11
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,13S)-13-methoxy-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,13S)-13-methoxy-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,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene (CID 163083230) is (1E,5Z,9E,12R,13S)-13-methoxy-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,13S)-13-methoxy-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,13S)-13-methoxy-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]1OC.
What is the InChIKey of (1E,5Z,9E,12R,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene?
The InChIKey is FGDIMNAMJBFDNJ-RTYMIUGPSA-N. The full InChI is InChI=1S/C26H42O/c1-20(2)11-8-16-24(6)25-18-17-22(4)14-9-12-21(3)13-10-15-23(5)19-26(25)27-7/h11-12,15,17,25-26H,6,8-10,13-14,16,18-19H2,1-5,7H3/b21-12-,22-17+,23-15+/t25-,26+/m1/s1.
What are the key properties of (1E,5Z,9E,12R,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene?
(1E,5Z,9E,12R,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene has a molecular weight of 370.62 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z,9E,12R,13S)-13-methoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene is sourced from PubChem (CID 163083230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).