5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

C33H42O3 — CID 90930803

IUPAC5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCCCCCCCc1ccccc1-c1cc(C2(C)C[C@H]2C=CC(C)=CC(=O)O)cc2c1OCC2(C)C
InChIInChI=1S/C33H42O3/c1-6-7-8-9-10-13-24-14-11-12-15-27(24)28-19-26(20-29-31(28)36-22-32(29,3)4)33(5)21-25(33)17-16-23(2)18-30(34)35/h11-12,14-20,25H,6-10,13,21-22H2,1-5H3,(H,34,35)/t25-,33?/m1/s1
InChIKeyVPIVRYDOZGGIEB-NHYGQJMQSA-N
MW486.70 g/mol
LogP8.40
Rot. Bonds11

About 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 90930803) has the molecular formula C33H42O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID90930803
Molecular FormulaC33H42O3
Molecular Weight486.70 g/mol
Exact Mass486.31
IUPAC Name5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCCCCCCCc1ccccc1-c1cc(C2(C)C[C@H]2C=CC(C)=CC(=O)O)cc2c1OCC2(C)C
InChIInChI=1S/C33H42O3/c1-6-7-8-9-10-13-24-14-11-12-15-27(24)28-19-26(20-29-31(28)36-22-32(29,3)4)33(5)21-25(33)17-16-23(2)18-30(34)35/h11-12,14-20,25H,6-10,13,21-22H2,1-5H3,(H,34,35)/t25-,33?/m1/s1
InChIKeyVPIVRYDOZGGIEB-NHYGQJMQSA-N
XLogP8.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 58.40
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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Related Compounds

ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 10320172
(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 22731333
(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 10341422
5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91371261
ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 90710029
(2E,4E)-3-methyl-5-[(2R)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 143447931
(2E,4E)-5-[2-(3,5-dimethylphenyl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 21348175
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;(3E,5E)-4-methyl-6-[2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]hexa-3,5-dien-2-one;bis(propan-2-ol);titanium
CID 159001938

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (CID 90930803) is 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is CCCCCCCc1ccccc1-c1cc(C2(C)C[C@H]2C=CC(C)=CC(=O)O)cc2c1OCC2(C)C.
What is the InChIKey of 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is VPIVRYDOZGGIEB-NHYGQJMQSA-N. The full InChI is InChI=1S/C33H42O3/c1-6-7-8-9-10-13-24-14-11-12-15-27(24)28-19-26(20-29-31(28)36-22-32(29,3)4)33(5)21-25(33)17-16-23(2)18-30(34)35/h11-12,14-20,25H,6-10,13,21-22H2,1-5H3,(H,34,35)/t25-,33?/m1/s1.
What are the key properties of 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 486.70 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 90930803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).