(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid

C15H20O2 — CID 70367764

IUPAC(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
SMILESCC(C)C(C)(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20O2/c1-11(2)15(3,4)13-8-5-12(6-9-13)7-10-14(16)17/h5-11H,1-4H3,(H,16,17)/b10-7+
InChIKeyNPBVVPNFFBNYBD-JXMROGBWSA-N
MW232.32 g/mol
LogP3.72
Rot. Bonds4

About (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 70367764) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
PubChem CID70367764
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
SMILESCC(C)C(C)(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20O2/c1-11(2)15(3,4)13-8-5-12(6-9-13)7-10-14(16)17/h5-11H,1-4H3,(H,16,17)/b10-7+
InChIKeyNPBVVPNFFBNYBD-JXMROGBWSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.72
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-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
CID 116992074
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid (CID 70367764) is (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid is CC(C)C(C)(C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is NPBVVPNFFBNYBD-JXMROGBWSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(2)15(3,4)13-8-5-12(6-9-13)7-10-14(16)17/h5-11H,1-4H3,(H,16,17)/b10-7+.
What are the key properties of (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70367764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).