2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile

C15H23NO4 — CID 87469422

IUPAC2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
SMILESC=C(CC)C(=O)O.C=C(CCCC)C(=O)O.C=CC#N
InChIInChI=1S/C7H12O2.C5H8O2.C3H3N/c1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7;1-2-3-4/h2-5H2,1H3,(H,8,9);2-3H2,1H3,(H,6,7);2H,1H2
InChIKeyOFDLVHPPWJHUPP-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.55
Rot. Bonds6

About 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile

2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile (PubChem CID 87469422) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile.

Molecular Properties

Compound Name2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
PubChem CID87469422
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
SMILESC=C(CC)C(=O)O.C=C(CCCC)C(=O)O.C=CC#N
InChIInChI=1S/C7H12O2.C5H8O2.C3H3N/c1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7;1-2-3-4/h2-5H2,1H3,(H,8,9);2-3H2,1H3,(H,6,7);2H,1H2
InChIKeyOFDLVHPPWJHUPP-UHFFFAOYSA-N
XLogP3.55
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
octadecanoic acid;prop-2-enenitrile
CID 88776402
2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
2-methylidenepentanoic acid;hydrate
CID 88770361
3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile
CID 87500305

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile?
The IUPAC name of 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile (CID 87469422) is 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile.
What is the SMILES notation for 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile?
The canonical SMILES for 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile is C=C(CC)C(=O)O.C=C(CCCC)C(=O)O.C=CC#N.
What is the InChIKey of 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile?
The InChIKey is OFDLVHPPWJHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2.C3H3N/c1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7;1-2-3-4/h2-5H2,1H3,(H,8,9);2-3H2,1H3,(H,6,7);2H,1H2.
What are the key properties of 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile?
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile has a molecular weight of 281.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile is sourced from PubChem (CID 87469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).