[(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate

C24H30O3 — CID 145122336

IUPAC[(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate
SMILESC=CC(=O)OC/C(=C/C(=C)[C@@]1(C)C=CC(C)C1)C(=C)C(=C)/C=C\C(=C)OC
InChIInChI=1S/C24H30O3/c1-9-23(25)27-16-22(21(6)18(3)10-11-20(5)26-8)14-19(4)24(7)13-12-17(2)15-24/h9-14,17H,1,3-6,15-16H2,2,7-8H3/b11-10-,22-14-/t17?,24-/m0/s1
InChIKeyBRRQEDIHFKPCJW-KQPVFMBPSA-N
MW366.50 g/mol
LogP5.63
Rot. Bonds10

About [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate

[(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate (PubChem CID 145122336) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate.

Molecular Properties

Compound Name[(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate
PubChem CID145122336
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name[(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate
SMILESC=CC(=O)OC/C(=C/C(=C)[C@@]1(C)C=CC(C)C1)C(=C)C(=C)/C=C\C(=C)OC
InChIInChI=1S/C24H30O3/c1-9-23(25)27-16-22(21(6)18(3)10-11-20(5)26-8)14-19(4)24(7)13-12-17(2)15-24/h9-14,17H,1,3-6,15-16H2,2,7-8H3/b11-10-,22-14-/t17?,24-/m0/s1
InChIKeyBRRQEDIHFKPCJW-KQPVFMBPSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate?
The IUPAC name of [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate (CID 145122336) is [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate.
What is the SMILES notation for [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate?
The canonical SMILES for [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate is C=CC(=O)OC/C(=C/C(=C)[C@@]1(C)C=CC(C)C1)C(=C)C(=C)/C=C\C(=C)OC.
What is the InChIKey of [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate?
The InChIKey is BRRQEDIHFKPCJW-KQPVFMBPSA-N. The full InChI is InChI=1S/C24H30O3/c1-9-23(25)27-16-22(21(6)18(3)10-11-20(5)26-8)14-19(4)24(7)13-12-17(2)15-24/h9-14,17H,1,3-6,15-16H2,2,7-8H3/b11-10-,22-14-/t17?,24-/m0/s1.
What are the key properties of [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate?
[(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5Z)-2-[2-[(1R)-1,4-dimethylcyclopent-2-en-1-yl]prop-2-enylidene]-7-methoxy-3,4-dimethylideneocta-5,7-dienyl] prop-2-enoate is sourced from PubChem (CID 145122336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).