5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid

C27H40O3 — CID 91006241

IUPAC5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCCCCOc1c([C@@H]2C[C@@H]2C=CC(C)=CC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H40O3/c1-9-10-13-30-25-22(21-15-19(21)12-11-18(2)14-24(28)29)16-20(26(3,4)5)17-23(25)27(6,7)8/h11-12,14,16-17,19,21H,9-10,13,15H2,1-8H3,(H,28,29)/t19-,21+/m0/s1
InChIKeyMVEZDCCYKRPTNZ-PZJWPPBQSA-N
MW412.61 g/mol
LogP7.15
Rot. Bonds8

About 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid

5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 91006241) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID91006241
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCCCCOc1c([C@@H]2C[C@@H]2C=CC(C)=CC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H40O3/c1-9-10-13-30-25-22(21-15-19(21)12-11-18(2)14-24(28)29)16-20(26(3,4)5)17-23(25)27(6,7)8/h11-12,14,16-17,19,21H,9-10,13,15H2,1-8H3,(H,28,29)/t19-,21+/m0/s1
InChIKeyMVEZDCCYKRPTNZ-PZJWPPBQSA-N
XLogP7.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid (CID 91006241) is 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid is CCCCOc1c([C@@H]2C[C@@H]2C=CC(C)=CC(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is MVEZDCCYKRPTNZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H40O3/c1-9-10-13-30-25-22(21-15-19(21)12-11-18(2)14-24(28)29)16-20(26(3,4)5)17-23(25)27(6,7)8/h11-12,14,16-17,19,21H,9-10,13,15H2,1-8H3,(H,28,29)/t19-,21+/m0/s1.
What are the key properties of 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid?
5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 412.61 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(2-butoxy-3,5-ditert-butylphenyl)cyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 91006241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).