(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid

C14H23NO4 — CID 21248918

IUPAC(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC(C)(C)C1CCC(C)CC1)C(=O)O
InChIInChI=1S/C14H23NO4/c1-9-5-7-11(8-6-9)14(3,4)19-15-12(10(2)16)13(17)18/h9,11H,5-8H2,1-4H3,(H,17,18)/b15-12-
InChIKeyRWYASGXJHAEFRY-QINSGFPZSA-N
MW269.34 g/mol
LogP2.64
Rot. Bonds5

About (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid

(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid (PubChem CID 21248918) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid
PubChem CID21248918
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC(C)(C)C1CCC(C)CC1)C(=O)O
InChIInChI=1S/C14H23NO4/c1-9-5-7-11(8-6-9)14(3,4)19-15-12(10(2)16)13(17)18/h9,11H,5-8H2,1-4H3,(H,17,18)/b15-12-
InChIKeyRWYASGXJHAEFRY-QINSGFPZSA-N
XLogP2.64
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid (CID 21248918) is (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid is CC(=O)/C(=N/OC(C)(C)C1CCC(C)CC1)C(=O)O.
What is the InChIKey of (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid?
The InChIKey is RWYASGXJHAEFRY-QINSGFPZSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-5-7-11(8-6-9)14(3,4)19-15-12(10(2)16)13(17)18/h9,11H,5-8H2,1-4H3,(H,17,18)/b15-12-.
What are the key properties of (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid?
(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid has a molecular weight of 269.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid is sourced from PubChem (CID 21248918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).