4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide

C12H21NO2 — CID 143356334

IUPAC4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide
SMILESC=CCNC=O.CC(=O)C(C)CC1CC1
InChIInChI=1S/C8H14O.C4H7NO/c1-6(7(2)9)5-8-3-4-8;1-2-3-5-4-6/h6,8H,3-5H2,1-2H3;2,4H,1,3H2,(H,5,6)
InChIKeyMWMORQZAJQGRFM-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.93
Rot. Bonds6

About 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide

4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide (PubChem CID 143356334) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide.

Molecular Properties

Compound Name4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide
PubChem CID143356334
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide
SMILESC=CCNC=O.CC(=O)C(C)CC1CC1
InChIInChI=1S/C8H14O.C4H7NO/c1-6(7(2)9)5-8-3-4-8;1-2-3-5-4-6/h6,8H,3-5H2,1-2H3;2,4H,1,3H2,(H,5,6)
InChIKeyMWMORQZAJQGRFM-UHFFFAOYSA-N
XLogP1.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide?
The IUPAC name of 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide (CID 143356334) is 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide.
What is the SMILES notation for 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide?
The canonical SMILES for 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide is C=CCNC=O.CC(=O)C(C)CC1CC1.
What is the InChIKey of 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide?
The InChIKey is MWMORQZAJQGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C4H7NO/c1-6(7(2)9)5-8-3-4-8;1-2-3-5-4-6/h6,8H,3-5H2,1-2H3;2,4H,1,3H2,(H,5,6).
What are the key properties of 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide?
4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide has a molecular weight of 211.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-methylbutan-2-one;N-prop-2-enylformamide is sourced from PubChem (CID 143356334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).