2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate

C24H28O4 — CID 161398992

IUPAC2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccccc1.CC(=CC(C)c1ccccc1)C(=O)O
InChIInChI=1S/2C12H14O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;1-9(8-10(2)12(13)14)11-6-4-3-5-7-11/h4-8,10H,1H2,2-3H3;3-9H,1-2H3,(H,13,14)
InChIKeyVTZGENANUSAOEM-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.69
Rot. Bonds6

About 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate

2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate (PubChem CID 161398992) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
PubChem CID161398992
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccccc1.CC(=CC(C)c1ccccc1)C(=O)O
InChIInChI=1S/2C12H14O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;1-9(8-10(2)12(13)14)11-6-4-3-5-7-11/h4-8,10H,1H2,2-3H3;3-9H,1-2H3,(H,13,14)
InChIKeyVTZGENANUSAOEM-UHFFFAOYSA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.69
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

ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
1-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 141489646
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2,5-dimethyl-4-phenylhexa-2,5-dienoic acid
CID 67162533
dipropan-2-yl 2-(2-phenylpropylidene)propanedioate
CID 141417794
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
CID 173341701
ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
CID 158052477
1-phenylethyl prop-2-enoate
CID 175321764

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate (CID 161398992) is 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)c1ccccc1.CC(=CC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate?
The InChIKey is VTZGENANUSAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;1-9(8-10(2)12(13)14)11-6-4-3-5-7-11/h4-8,10H,1H2,2-3H3;3-9H,1-2H3,(H,13,14).
What are the key properties of 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate?
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).