(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid

C15H18O2 — CID 116865789

IUPAC(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
SMILESCCC(C)c1ccc(/C=C/C=C/C(=O)O)cc1
InChIInChI=1S/C15H18O2/c1-3-12(2)14-10-8-13(9-11-14)6-4-5-7-15(16)17/h4-12H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+
InChIKeyFUDNHZJKXXRFKO-YDFGWWAZSA-N
MW230.31 g/mol
LogP3.85
Rot. Bonds5

About (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid

(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid (PubChem CID 116865789) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
PubChem CID116865789
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid
SMILESCCC(C)c1ccc(/C=C/C=C/C(=O)O)cc1
InChIInChI=1S/C15H18O2/c1-3-12(2)14-10-8-13(9-11-14)6-4-5-7-15(16)17/h4-12H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+
InChIKeyFUDNHZJKXXRFKO-YDFGWWAZSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoic acid
CID 91104661
5-(4-bromophenyl)penta-2,4-dienoic acid
CID 582037
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-4-(4-butan-2-ylphenoxy)but-2-enoic acid
CID 107663461
4-[(E)-2-[4-[(E)-2-[4-(4-butan-2-yl-N-(4-butan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-butan-2-ylphenyl)aniline
CID 59722331
3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
(E)-3-(4-butan-2-ylphenyl)prop-2-en-1-amine
CID 82281241
(E)-4-[4-[(4-butan-2-ylphenyl)-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
CID 155460086
(E)-3-[4-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid (CID 116865789) is (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid is CCC(C)c1ccc(/C=C/C=C/C(=O)O)cc1.
What is the InChIKey of (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid?
The InChIKey is FUDNHZJKXXRFKO-YDFGWWAZSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-12(2)14-10-8-13(9-11-14)6-4-5-7-15(16)17/h4-12H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+.
What are the key properties of (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid?
(2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid has a molecular weight of 230.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-butan-2-ylphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 116865789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).