(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid

C14H16O2 — CID 82048785

IUPAC(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/C(=O)O)C2CC2)c(C)c1
InChIInChI=1S/C14H16O2/c1-9-3-6-12(10(2)7-9)13(8-14(15)16)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,15,16)/b13-8+
InChIKeyVVNOBXMPPAPATM-MDWZMJQESA-N
MW216.28 g/mol
LogP3.18
Rot. Bonds3

About (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid

(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid (PubChem CID 82048785) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
PubChem CID82048785
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/C(=O)O)C2CC2)c(C)c1
InChIInChI=1S/C14H16O2/c1-9-3-6-12(10(2)7-9)13(8-14(15)16)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,15,16)/b13-8+
InChIKeyVVNOBXMPPAPATM-MDWZMJQESA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 82488852
cyclopentyl-(2,4-dimethylphenyl)methanone
CID 24724166
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690
(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82277818
(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid
CID 82295376
(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid
CID 82049340
(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
CID 82308883
1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 82121250
2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918498
(3-aminocyclobutyl)-(2,4-dimethylphenyl)methanone
CID 116917672
2-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]acetic acid
CID 166208496

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid (CID 82048785) is (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid is Cc1ccc(/C(=C/C(=O)O)C2CC2)c(C)c1.
What is the InChIKey of (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid?
The InChIKey is VVNOBXMPPAPATM-MDWZMJQESA-N. The full InChI is InChI=1S/C14H16O2/c1-9-3-6-12(10(2)7-9)13(8-14(15)16)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H,15,16)/b13-8+.
What are the key properties of (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid?
(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid has a molecular weight of 216.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82048785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).