2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H37NO3 — CID 166697449

IUPAC2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOC(C)(C)CC/C(=N\CC#CC(C)CC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H37NO3/c1-8-17(3)11-10-14-24-18(12-13-23(6,7)27-9-2)21-19(25)15-22(4,5)16-20(21)26/h17,25H,8-9,12-16H2,1-7H3/b24-18+
InChIKeyPIHGRVPQYWZFBC-HKOYGPOVSA-N
MW375.55 g/mol
LogP5.27
Rot. Bonds8

About 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 166697449) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID166697449
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOC(C)(C)CC/C(=N\CC#CC(C)CC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H37NO3/c1-8-17(3)11-10-14-24-18(12-13-23(6,7)27-9-2)21-19(25)15-22(4,5)16-20(21)26/h17,25H,8-9,12-16H2,1-7H3/b24-18+
InChIKeyPIHGRVPQYWZFBC-HKOYGPOVSA-N
XLogP5.27
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 166697449) is 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCOC(C)(C)CC/C(=N\CC#CC(C)CC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PIHGRVPQYWZFBC-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H37NO3/c1-8-17(3)11-10-14-24-18(12-13-23(6,7)27-9-2)21-19(25)15-22(4,5)16-20(21)26/h17,25H,8-9,12-16H2,1-7H3/b24-18+.
What are the key properties of 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 375.55 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 166697449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).