5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid

C16H17NO3 — CID 54015737

IUPAC5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
SMILESCCCCOc1ccc(C=CC=C(C#N)C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-2-3-11-20-15-9-7-13(8-10-15)5-4-6-14(12-17)16(18)19/h4-10H,2-3,11H2,1H3,(H,18,19)
InChIKeyKVMMOTBTWSRYBT-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.41
Rot. Bonds7

About 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid

5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid (PubChem CID 54015737) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
PubChem CID54015737
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
SMILESCCCCOc1ccc(C=CC=C(C#N)C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-2-3-11-20-15-9-7-13(8-10-15)5-4-6-14(12-17)16(18)19/h4-10H,2-3,11H2,1H3,(H,18,19)
InChIKeyKVMMOTBTWSRYBT-UHFFFAOYSA-N
XLogP3.41
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(2E,4E,6E)-7-(4-butanoyloxyphenyl)-2-cyanohepta-2,4,6-trienoic acid
CID 19772746
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid?
The IUPAC name of 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid (CID 54015737) is 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid.
What is the SMILES notation for 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid?
The canonical SMILES for 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid is CCCCOc1ccc(C=CC=C(C#N)C(=O)O)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid?
The InChIKey is KVMMOTBTWSRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-3-11-20-15-9-7-13(8-10-15)5-4-6-14(12-17)16(18)19/h4-10H,2-3,11H2,1H3,(H,18,19).
What are the key properties of 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid?
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid is sourced from PubChem (CID 54015737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).