2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H29NO2 — CID 135423487

IUPAC2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCCCCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H29NO2/c1-5-6-7-8-9-10-18-13(2)16-14(19)11-17(3,4)12-15(16)20/h19H,5-12H2,1-4H3/b18-13+
InChIKeyBFUUUWSGZSMAAO-QGOAFFKASA-N
MW279.42 g/mol
LogP4.62
Rot. Bonds7

About 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135423487) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135423487
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCCCCCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H29NO2/c1-5-6-7-8-9-10-18-13(2)16-14(19)11-17(3,4)12-15(16)20/h19H,5-12H2,1-4H3/b18-13+
InChIKeyBFUUUWSGZSMAAO-QGOAFFKASA-N
XLogP4.62
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135423487) is 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCCCCCC/N=C(\C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BFUUUWSGZSMAAO-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-6-7-8-9-10-18-13(2)16-14(19)11-17(3,4)12-15(16)20/h19H,5-12H2,1-4H3/b18-13+.
What are the key properties of 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 279.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-heptyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135423487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).