(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid

C15H18O4 — CID 101339378

IUPAC(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
SMILESCC(C)/C=C(/CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18O4/c1-11(2)8-13(15(17)18)9-14(16)19-10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b13-8-
InChIKeyXHILOHRKDXXYMT-JYRVWZFOSA-N
MW262.30 g/mol
LogP2.79
Rot. Bonds6

About (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid

(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid (PubChem CID 101339378) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
PubChem CID101339378
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
SMILESCC(C)/C=C(/CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18O4/c1-11(2)8-13(15(17)18)9-14(16)19-10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b13-8-
InChIKeyXHILOHRKDXXYMT-JYRVWZFOSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate
CID 126638919
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
(E)-3-methyl-1-phenylmethoxybut-1-en-1-ol
CID 15837583
3-methyl-2-(2-oxo-2-phenylmethoxyethyl)but-2-enoic acid
CID 10106053
benzyl 4-amino-3-methylpentanoate
CID 174893438
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid?
The IUPAC name of (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid (CID 101339378) is (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid.
What is the SMILES notation for (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid?
The canonical SMILES for (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid is CC(C)/C=C(/CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid?
The InChIKey is XHILOHRKDXXYMT-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(2)8-13(15(17)18)9-14(16)19-10-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3,(H,17,18)/b13-8-.
What are the key properties of (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid?
(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid has a molecular weight of 262.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid is sourced from PubChem (CID 101339378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).