4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid

C16H18O3 — CID 9028454

IUPAC4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H18O3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h6-11,13H,1-5H2,(H,18,19)/b11-8+
InChIKeyHLWTWNSKZTZTSQ-DHZHZOJOSA-N
MW258.32 g/mol
LogP3.55
Rot. Bonds4

About 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid (PubChem CID 9028454) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
PubChem CID9028454
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H18O3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h6-11,13H,1-5H2,(H,18,19)/b11-8+
InChIKeyHLWTWNSKZTZTSQ-DHZHZOJOSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid (CID 9028454) is 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(=O)C2CCCCC2)cc1.
What is the InChIKey of 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is HLWTWNSKZTZTSQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H18O3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h6-11,13H,1-5H2,(H,18,19)/b11-8+.
What are the key properties of 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 9028454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).