2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride

C15H15ClO3 — CID 88777701

IUPAC2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
SMILESC=C(CC=Cc1ccccc1)C(=O)O.C=CC(=O)Cl
InChIInChI=1S/C12H12O2.C3H3ClO/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-2-3(4)5/h2-5,7-9H,1,6H2,(H,13,14);2H,1H2
InChIKeyKKKGKMGFZBTHDO-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.67
Rot. Bonds5

About 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride

2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride (PubChem CID 88777701) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
PubChem CID88777701
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Name2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
SMILESC=C(CC=Cc1ccccc1)C(=O)O.C=CC(=O)Cl
InChIInChI=1S/C12H12O2.C3H3ClO/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-2-3(4)5/h2-5,7-9H,1,6H2,(H,13,14);2H,1H2
InChIKeyKKKGKMGFZBTHDO-UHFFFAOYSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2-methylbut-2-enoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 70152927
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
(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
benzaldehyde;prop-2-enoyl chloride
CID 21322755
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
trichloromethyl 4-phenylbut-3-enoate
CID 142695705

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride?
The IUPAC name of 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride (CID 88777701) is 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride.
What is the SMILES notation for 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride?
The canonical SMILES for 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride is C=C(CC=Cc1ccccc1)C(=O)O.C=CC(=O)Cl.
What is the InChIKey of 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride?
The InChIKey is KKKGKMGFZBTHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2.C3H3ClO/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11;1-2-3(4)5/h2-5,7-9H,1,6H2,(H,13,14);2H,1H2.
What are the key properties of 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride?
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride has a molecular weight of 278.74 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride is sourced from PubChem (CID 88777701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).