6-(4-cyanophenyl)hex-5-enoic acid

C13H13NO2 — CID 54023642

IUPAC6-(4-cyanophenyl)hex-5-enoic acid
SMILESN#Cc1ccc(C=CCCCC(=O)O)cc1
InChIInChI=1S/C13H13NO2/c14-10-12-8-6-11(7-9-12)4-2-1-3-5-13(15)16/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeyLAQKCSPYRSNGGX-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.83
Rot. Bonds5

About 6-(4-cyanophenyl)hex-5-enoic acid

6-(4-cyanophenyl)hex-5-enoic acid (PubChem CID 54023642) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 6-(4-cyanophenyl)hex-5-enoic acid.

Molecular Properties

Compound Name6-(4-cyanophenyl)hex-5-enoic acid
PubChem CID54023642
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name6-(4-cyanophenyl)hex-5-enoic acid
SMILESN#Cc1ccc(C=CCCCC(=O)O)cc1
InChIInChI=1S/C13H13NO2/c14-10-12-8-6-11(7-9-12)4-2-1-3-5-13(15)16/h2,4,6-9H,1,3,5H2,(H,15,16)
InChIKeyLAQKCSPYRSNGGX-UHFFFAOYSA-N
XLogP2.83
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
8-(4-cyanophenyl)oct-7-enoyl chloride
CID 173252010
(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
4-[(E)-5-cyanopent-1-enyl]benzonitrile
CID 162402483
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]amino]propanoic acid
CID 43240526
4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
CID 170479159

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)hex-5-enoic acid?
The IUPAC name of 6-(4-cyanophenyl)hex-5-enoic acid (CID 54023642) is 6-(4-cyanophenyl)hex-5-enoic acid.
What is the SMILES notation for 6-(4-cyanophenyl)hex-5-enoic acid?
The canonical SMILES for 6-(4-cyanophenyl)hex-5-enoic acid is N#Cc1ccc(C=CCCCC(=O)O)cc1.
What is the InChIKey of 6-(4-cyanophenyl)hex-5-enoic acid?
The InChIKey is LAQKCSPYRSNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c14-10-12-8-6-11(7-9-12)4-2-1-3-5-13(15)16/h2,4,6-9H,1,3,5H2,(H,15,16).
What are the key properties of 6-(4-cyanophenyl)hex-5-enoic acid?
6-(4-cyanophenyl)hex-5-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenyl)hex-5-enoic acid is sourced from PubChem (CID 54023642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).