methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate

C26H40O2 — CID 162896202

IUPACmethyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate
SMILESC=C(CCC=C(C)C)[C@H]1C/C=C(/C(=O)OC)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C26H40O2/c1-20(2)10-7-14-23(5)24-17-16-22(4)12-8-11-21(3)13-9-15-25(19-18-24)26(27)28-6/h10,12-13,19,24H,5,7-9,11,14-18H2,1-4,6H3/b21-13+,22-12+,25-19+/t24-/m1/s1
InChIKeyPGOTWOCCQOQZSJ-MLSISWEZSA-N
MW384.60 g/mol
LogP7.64
Rot. Bonds5

About methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate

methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate (PubChem CID 162896202) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate
PubChem CID162896202
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Namemethyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate
SMILESC=C(CCC=C(C)C)[C@H]1C/C=C(/C(=O)OC)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C26H40O2/c1-20(2)10-7-14-23(5)24-17-16-22(4)12-8-11-21(3)13-9-15-25(19-18-24)26(27)28-6/h10,12-13,19,24H,5,7-9,11,14-18H2,1-4,6H3/b21-13+,22-12+,25-19+/t24-/m1/s1
InChIKeyPGOTWOCCQOQZSJ-MLSISWEZSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate?
The IUPAC name of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate (CID 162896202) is methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate.
What is the SMILES notation for methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate?
The canonical SMILES for methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate is C=C(CCC=C(C)C)[C@H]1C/C=C(/C(=O)OC)CC/C=C(\C)CC/C=C(\C)CC1.
What is the InChIKey of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate?
The InChIKey is PGOTWOCCQOQZSJ-MLSISWEZSA-N. The full InChI is InChI=1S/C26H40O2/c1-20(2)10-7-14-23(5)24-17-16-22(4)12-8-11-21(3)13-9-15-25(19-18-24)26(27)28-6/h10,12-13,19,24H,5,7-9,11,14-18H2,1-4,6H3/b21-13+,22-12+,25-19+/t24-/m1/s1.
What are the key properties of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate?
methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate has a molecular weight of 384.60 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,4R,7E,11E)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylate is sourced from PubChem (CID 162896202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).