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

C26H40O2 — CID 163026880

IUPACmethyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate
SMILESCOC(=O)/C1=C/C[C@H](/C(C)=C/CC=C(C)C)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/h10,12-14,19,24H,7-9,11,15-18H2,1-6H3/b21-13+,22-12+,23-14+,25-19+/t24-/m1/s1
InChIKeyBBMMJVCPRZXQDY-SJADSCRNSA-N
MW384.60 g/mol
LogP7.64
Rot. Bonds4

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

methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate (PubChem CID 163026880) 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-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate
PubChem CID163026880
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Namemethyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate
SMILESCOC(=O)/C1=C/C[C@H](/C(C)=C/CC=C(C)C)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/h10,12-14,19,24H,7-9,11,15-18H2,1-6H3/b21-13+,22-12+,23-14+,25-19+/t24-/m1/s1
InChIKeyBBMMJVCPRZXQDY-SJADSCRNSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate?
The IUPAC name of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate (CID 163026880) is methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-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-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate?
The canonical SMILES for methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate is COC(=O)/C1=C/C[C@H](/C(C)=C/CC=C(C)C)CC/C(C)=C/CC/C(C)=C/CC1.
What is the InChIKey of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate?
The InChIKey is BBMMJVCPRZXQDY-SJADSCRNSA-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/h10,12-14,19,24H,7-9,11,15-18H2,1-6H3/b21-13+,22-12+,23-14+,25-19+/t24-/m1/s1.
What are the key properties of methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate?
methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate has a molecular weight of 384.60 g/mol, XLogP of 7.64, 4 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-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate is sourced from PubChem (CID 163026880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).