[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene

C30H44O3 — CID 145122188

IUPAC[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene
SMILESC=C(/C=C(/CCCOC(C)=O)C(=C)OC)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC.C=CC
InChIInChI=1S/C27H38O3.C3H6/c1-10-25(17-21(4)27(8)14-13-19(2)18-27)22(5)20(3)16-26(23(6)29-9)12-11-15-30-24(7)28;1-3-2/h13-14,16-17,19H,3-6,10-12,15,18H2,1-2,7-9H3;3H,1H2,2H3/b25-17-,26-16-;/t19?,27-;/m0./s1
InChIKeyWPSNAEFKPOGKDR-AFDUGWGDSA-N
MW452.68 g/mol
LogP8.22
Rot. Bonds12

About [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene

[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene (PubChem CID 145122188) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene.

Molecular Properties

Compound Name[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene
PubChem CID145122188
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene
SMILESC=C(/C=C(/CCCOC(C)=O)C(=C)OC)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC.C=CC
InChIInChI=1S/C27H38O3.C3H6/c1-10-25(17-21(4)27(8)14-13-19(2)18-27)22(5)20(3)16-26(23(6)29-9)12-11-15-30-24(7)28;1-3-2/h13-14,16-17,19H,3-6,10-12,15,18H2,1-2,7-9H3;3H,1H2,2H3/b25-17-,26-16-;/t19?,27-;/m0./s1
InChIKeyWPSNAEFKPOGKDR-AFDUGWGDSA-N
XLogP8.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.22
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene?
The IUPAC name of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene (CID 145122188) is [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene.
What is the SMILES notation for [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene?
The canonical SMILES for [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene is C=C(/C=C(/CCCOC(C)=O)C(=C)OC)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC.C=CC.
What is the InChIKey of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene?
The InChIKey is WPSNAEFKPOGKDR-AFDUGWGDSA-N. The full InChI is InChI=1S/C27H38O3.C3H6/c1-10-25(17-21(4)27(8)14-13-19(2)18-27)22(5)20(3)16-26(23(6)29-9)12-11-15-30-24(7)28;1-3-2/h13-14,16-17,19H,3-6,10-12,15,18H2,1-2,7-9H3;3H,1H2,2H3/b25-17-,26-16-;/t19?,27-;/m0./s1.
What are the key properties of [(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene?
[(4Z,8Z)-10-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene has a molecular weight of 452.68 g/mol, XLogP of 8.22, 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]-8-ethyl-4-(1-methoxyethenyl)-6,7-dimethylideneundeca-4,8,10-trienyl] acetate;prop-1-ene is sourced from PubChem (CID 145122188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).