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

C15H16O3 — CID 18348041

IUPAC(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1ccc(/C=C/C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H16O3/c1-10(2)11(3)15(18)13-7-4-12(5-8-13)6-9-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b9-6+
InChIKeyATWFOILZFAXOTC-RMKNXTFCSA-N
MW244.29 g/mol
LogP3.18
Rot. Bonds5

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

(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid (PubChem CID 18348041) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
PubChem CID18348041
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1ccc(/C=C/C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H16O3/c1-10(2)11(3)15(18)13-7-4-12(5-8-13)6-9-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b9-6+
InChIKeyATWFOILZFAXOTC-RMKNXTFCSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.18
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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Related Compounds

3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
(E)-3-[4-[2-[4-(oxocarbamoyl)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 143173271
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid (CID 18348041) is (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid is C=C(C(=O)c1ccc(/C=C/C(=O)O)cc1)C(C)C.
What is the InChIKey of (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid?
The InChIKey is ATWFOILZFAXOTC-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(2)11(3)15(18)13-7-4-12(5-8-13)6-9-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b9-6+.
What are the key properties of (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methyl-2-methylidenebutanoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 18348041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).