(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid

C18H26O2 — CID 70257848

IUPAC(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccccc1C(C)CCCCCC
InChIInChI=1S/C18H26O2/c1-4-6-7-8-11-14(3)16-12-9-10-13-17(16)15(5-2)18(19)20/h5,9-10,12-14H,4,6-8,11H2,1-3H3,(H,19,20)/b15-5+
InChIKeyPMCZXIYGAPYESP-PJQLUOCWSA-N
MW274.40 g/mol
LogP5.25
Rot. Bonds8

About (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid

(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid (PubChem CID 70257848) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid
PubChem CID70257848
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)c1ccccc1C(C)CCCCCC
InChIInChI=1S/C18H26O2/c1-4-6-7-8-11-14(3)16-12-9-10-13-17(16)15(5-2)18(19)20/h5,9-10,12-14H,4,6-8,11H2,1-3H3,(H,19,20)/b15-5+
InChIKeyPMCZXIYGAPYESP-PJQLUOCWSA-N
XLogP5.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(3-heptan-2-yl-2-methylphenyl)acetic acid
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3-undecan-2-ylbenzene-1,2-diol
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2-icosan-9-ylbenzoate
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2,2-dimethyl-N-[2-[(2S)-tridecan-2-yl]phenyl]propanamide
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decane;phthalic acid
CID 158763790
1-bromo-2-heptan-2-ylbenzene
CID 59216916
sulfuric acid;tridecan-2-ylbenzene
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2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
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CID 19975082

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid?
The IUPAC name of (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid (CID 70257848) is (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid is C/C=C(/C(=O)O)c1ccccc1C(C)CCCCCC.
What is the InChIKey of (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid?
The InChIKey is PMCZXIYGAPYESP-PJQLUOCWSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-6-7-8-11-14(3)16-12-9-10-13-17(16)15(5-2)18(19)20/h5,9-10,12-14H,4,6-8,11H2,1-3H3,(H,19,20)/b15-5+.
What are the key properties of (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid?
(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid has a molecular weight of 274.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-octan-2-ylphenyl)but-2-enoic acid is sourced from PubChem (CID 70257848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).