[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate

C27H36O3 — CID 145122405

IUPAC[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC/C(=C/C(=C)C(=C)/C=C\C(=C)[C@@]1(C)C=CC(C)C1)C(=C)OC
InChIInChI=1S/C27H36O3/c1-19(2)26(28)30-16-10-11-25(24(7)29-9)17-22(5)21(4)12-13-23(6)27(8)15-14-20(3)18-27/h12-15,17,20H,1,4-7,10-11,16,18H2,2-3,8-9H3/b13-12-,25-17-/t20?,27-/m0/s1
InChIKeyIEKWCSXLQWUEGG-FIXZJJFFSA-N
MW408.58 g/mol
LogP6.80
Rot. Bonds12

About [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate

[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate (PubChem CID 145122405) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate
PubChem CID145122405
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC/C(=C/C(=C)C(=C)/C=C\C(=C)[C@@]1(C)C=CC(C)C1)C(=C)OC
InChIInChI=1S/C27H36O3/c1-19(2)26(28)30-16-10-11-25(24(7)29-9)17-22(5)21(4)12-13-23(6)27(8)15-14-20(3)18-27/h12-15,17,20H,1,4-7,10-11,16,18H2,2-3,8-9H3/b13-12-,25-17-/t20?,27-/m0/s1
InChIKeyIEKWCSXLQWUEGG-FIXZJJFFSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate?
The IUPAC name of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate (CID 145122405) is [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC/C(=C/C(=C)C(=C)/C=C\C(=C)[C@@]1(C)C=CC(C)C1)C(=C)OC.
What is the InChIKey of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate?
The InChIKey is IEKWCSXLQWUEGG-FIXZJJFFSA-N. The full InChI is InChI=1S/C27H36O3/c1-19(2)26(28)30-16-10-11-25(24(7)29-9)17-22(5)21(4)12-13-23(6)27(8)15-14-20(3)18-27/h12-15,17,20H,1,4-7,10-11,16,18H2,2-3,8-9H3/b13-12-,25-17-/t20?,27-/m0/s1.
What are the key properties of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate?
[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145122405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).