(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid

C16H22O2 — CID 82049357

IUPAC(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid
SMILESCC(C)C/C(=C\C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)9-15(10-16(17)18)14-7-5-13(6-8-14)12(3)4/h5-8,10-12H,9H2,1-4H3,(H,17,18)/b15-10+
InChIKeyCBBZRZFGKPHIIM-XNTDXEJSSA-N
MW246.35 g/mol
LogP4.32
Rot. Bonds5

About (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid

(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid (PubChem CID 82049357) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid
PubChem CID82049357
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid
SMILESCC(C)C/C(=C\C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H22O2/c1-11(2)9-15(10-16(17)18)14-7-5-13(6-8-14)12(3)4/h5-8,10-12H,9H2,1-4H3,(H,17,18)/b15-10+
InChIKeyCBBZRZFGKPHIIM-XNTDXEJSSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.32
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

(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2-methyl-1-(4-propan-2-ylphenyl)but-2-en-1-one
CID 123351544
6-methyl-3-phenylhept-2-enoic acid
CID 123162067
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
CID 82134238
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride
CID 70615154

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid?
The IUPAC name of (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid (CID 82049357) is (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid is CC(C)C/C(=C\C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid?
The InChIKey is CBBZRZFGKPHIIM-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)9-15(10-16(17)18)14-7-5-13(6-8-14)12(3)4/h5-8,10-12H,9H2,1-4H3,(H,17,18)/b15-10+.
What are the key properties of (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid?
(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid is sourced from PubChem (CID 82049357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).