3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate

C15H18O4 — CID 70180890

IUPAC3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
SMILESCC(C)=CC(=O)O.COC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H10O2.C5H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9;1-4(2)3-5(6)7/h2-8H,1H3;3H,1-2H3,(H,6,7)
InChIKeyPETBOQHUMVZBQN-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.91
Rot. Bonds3

About 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate

3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate (PubChem CID 70180890) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
PubChem CID70180890
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
SMILESCC(C)=CC(=O)O.COC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H10O2.C5H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9;1-4(2)3-5(6)7/h2-8H,1H3;3H,1-2H3,(H,6,7)
InChIKeyPETBOQHUMVZBQN-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.91
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

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
acetyl 3-phenylprop-2-enoate
CID 57206996
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
CID 100934564
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate?
The IUPAC name of 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate (CID 70180890) is 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate.
What is the SMILES notation for 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate?
The canonical SMILES for 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate is CC(C)=CC(=O)O.COC(=O)C=Cc1ccccc1.
What is the InChIKey of 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate?
The InChIKey is PETBOQHUMVZBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C5H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9;1-4(2)3-5(6)7/h2-8H,1H3;3H,1-2H3,(H,6,7).
What are the key properties of 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate?
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 70180890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).