(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid

C13H14O3 — CID 134628484

IUPAC(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1CCC=O
InChIInChI=1S/C13H14O3/c1-10-4-5-11(6-7-13(15)16)9-12(10)3-2-8-14/h4-9H,2-3H2,1H3,(H,15,16)/b7-6+
InChIKeyXEZZSTRGOFZQKS-VOTSOKGWSA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds5

About (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid

(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid (PubChem CID 134628484) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
PubChem CID134628484
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1CCC=O
InChIInChI=1S/C13H14O3/c1-10-4-5-11(6-7-13(15)16)9-12(10)3-2-8-14/h4-9H,2-3H2,1H3,(H,15,16)/b7-6+
InChIKeyXEZZSTRGOFZQKS-VOTSOKGWSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 118828896
(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid
CID 167054585
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
CID 141464813
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid (CID 134628484) is (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1CCC=O.
What is the InChIKey of (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
The InChIKey is XEZZSTRGOFZQKS-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14O3/c1-10-4-5-11(6-7-13(15)16)9-12(10)3-2-8-14/h4-9H,2-3H2,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid?
(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134628484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).