2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid

C17H20O4 — CID 70152927

IUPAC2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(CC=Cc1ccccc1)C(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C12H12O2.C5H8O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-3-4(2)5(6)7/h2-5,7-9H,1,6H2,(H,13,14);3H,1-2H3,(H,6,7)
InChIKeyYQUIEFQKCAFIRW-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.77
Rot. Bonds5

About 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid

2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid (PubChem CID 70152927) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
PubChem CID70152927
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
SMILESC=C(CC=Cc1ccccc1)C(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C12H12O2.C5H8O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-3-4(2)5(6)7/h2-5,7-9H,1,6H2,(H,13,14);3H,1-2H3,(H,6,7)
InChIKeyYQUIEFQKCAFIRW-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoic acid;styrene
CID 158748751
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504
sodium 2-methylidene-5-phenylpent-4-enoate
CID 66780635
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid?
The IUPAC name of 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid (CID 70152927) is 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid.
What is the SMILES notation for 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid?
The canonical SMILES for 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid is C=C(CC=Cc1ccccc1)C(=O)O.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid?
The InChIKey is YQUIEFQKCAFIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C5H8O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-3-4(2)5(6)7/h2-5,7-9H,1,6H2,(H,13,14);3H,1-2H3,(H,6,7).
What are the key properties of 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid?
2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid has a molecular weight of 288.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid is sourced from PubChem (CID 70152927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).