2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile

C15H23NO2 — CID 88505105

IUPAC2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
SMILESC=C(CCCC)C(=O)O.C=CC#N.C=CC(=C)C
InChIInChI=1S/C7H12O2.C5H8.C3H3N/c1-3-4-5-6(2)7(8)9;1-4-5(2)3;1-2-3-4/h2-5H2,1H3,(H,8,9);4H,1-2H2,3H3;2H,1H2
InChIKeyINWYRXYPSDFCRK-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.26
Rot. Bonds5

About 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile

2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile (PubChem CID 88505105) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
PubChem CID88505105
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
SMILESC=C(CCCC)C(=O)O.C=CC#N.C=CC(=C)C
InChIInChI=1S/C7H12O2.C5H8.C3H3N/c1-3-4-5-6(2)7(8)9;1-4-5(2)3;1-2-3-4/h2-5H2,1H3,(H,8,9);4H,1-2H2,3H3;2H,1H2
InChIKeyINWYRXYPSDFCRK-UHFFFAOYSA-N
XLogP4.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.26
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;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
octadecanoic acid;prop-2-enenitrile
CID 88776402
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile (CID 88505105) is 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile is C=C(CCCC)C(=O)O.C=CC#N.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile?
The InChIKey is INWYRXYPSDFCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8.C3H3N/c1-3-4-5-6(2)7(8)9;1-4-5(2)3;1-2-3-4/h2-5H2,1H3,(H,8,9);4H,1-2H2,3H3;2H,1H2.
What are the key properties of 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile?
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile has a molecular weight of 249.35 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile is sourced from PubChem (CID 88505105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).