2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile

C17H19NO2 — CID 88527127

IUPAC2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile
SMILESC=C(CC)C(=O)O.CC(=CC=CC#N)c1ccccc1
InChIInChI=1S/C12H11N.C5H8O2/c1-11(7-5-6-10-13)12-8-3-2-4-9-12;1-3-4(2)5(6)7/h2-9H,1H3;2-3H2,1H3,(H,6,7)
InChIKeyYAEBIQFJIQYCIP-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.21
Rot. Bonds4

About 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile

2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile (PubChem CID 88527127) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile
PubChem CID88527127
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile
SMILESC=C(CC)C(=O)O.CC(=CC=CC#N)c1ccccc1
InChIInChI=1S/C12H11N.C5H8O2/c1-11(7-5-6-10-13)12-8-3-2-4-9-12;1-3-4(2)5(6)7/h2-9H,1H3;2-3H2,1H3,(H,6,7)
InChIKeyYAEBIQFJIQYCIP-UHFFFAOYSA-N
XLogP4.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanoic acid;phenol;hydrate
CID 158804771
but-1-en-2-ylbenzene;prop-2-enenitrile
CID 160693211
2-methylidene-1-phenylbutan-1-one
CID 11788458
5-ethylhepta-2,4-dien-2-ylbenzene
CID 91182032
5-phenylhexa-2,4-dienal
CID 71444454
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
2-methylprop-2-enoic acid;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 67581817
(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid
CID 166794691
5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
CID 88506335
3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
CID 122506202
acetonitrile;1-phenylethanone
CID 67822280
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile?
The IUPAC name of 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile (CID 88527127) is 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile.
What is the SMILES notation for 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile?
The canonical SMILES for 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile is C=C(CC)C(=O)O.CC(=CC=CC#N)c1ccccc1.
What is the InChIKey of 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile?
The InChIKey is YAEBIQFJIQYCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C5H8O2/c1-11(7-5-6-10-13)12-8-3-2-4-9-12;1-3-4(2)5(6)7/h2-9H,1H3;2-3H2,1H3,(H,6,7).
What are the key properties of 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile?
2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile has a molecular weight of 269.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;5-phenylhexa-2,4-dienenitrile is sourced from PubChem (CID 88527127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).