methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate

C24H40O2 — CID 56637639

IUPACmethyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate
SMILESCOC(=O)CCCC=C(C)C[C@H]1CCC[C@@H]1C=CCC(C)CC=C(C)C
InChIInChI=1S/C24H40O2/c1-19(2)16-17-20(3)11-8-12-22-13-9-14-23(22)18-21(4)10-6-7-15-24(25)26-5/h8,10,12,16,20,22-23H,6-7,9,11,13-15,17-18H2,1-5H3/t20?,22-,23+/m0/s1
InChIKeyKLVLPFHDWKPDOV-XGELLPRESA-N
MW360.58 g/mol
LogP7.02
Rot. Bonds11

About methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate

methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate (PubChem CID 56637639) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate
PubChem CID56637639
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Namemethyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate
SMILESCOC(=O)CCCC=C(C)C[C@H]1CCC[C@@H]1C=CCC(C)CC=C(C)C
InChIInChI=1S/C24H40O2/c1-19(2)16-17-20(3)11-8-12-22-13-9-14-23(22)18-21(4)10-6-7-15-24(25)26-5/h8,10,12,16,20,22-23H,6-7,9,11,13-15,17-18H2,1-5H3/t20?,22-,23+/m0/s1
InChIKeyKLVLPFHDWKPDOV-XGELLPRESA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate (CID 56637639) is methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate is COC(=O)CCCC=C(C)C[C@H]1CCC[C@@H]1C=CCC(C)CC=C(C)C.
What is the InChIKey of methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate?
The InChIKey is KLVLPFHDWKPDOV-XGELLPRESA-N. The full InChI is InChI=1S/C24H40O2/c1-19(2)16-17-20(3)11-8-12-22-13-9-14-23(22)18-21(4)10-6-7-15-24(25)26-5/h8,10,12,16,20,22-23H,6-7,9,11,13-15,17-18H2,1-5H3/t20?,22-,23+/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate?
methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate has a molecular weight of 360.58 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S)-2-(4,7-dimethylocta-1,6-dienyl)cyclopentyl]-6-methylhept-5-enoate is sourced from PubChem (CID 56637639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).