3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate

C14H27NO3 — CID 177343797

IUPAC3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate
SMILESCCCC(=O)C(C)OC(=O)C(CC(C)C)N(C)C
InChIInChI=1S/C14H27NO3/c1-7-8-13(16)11(4)18-14(17)12(15(5)6)9-10(2)3/h10-12H,7-9H2,1-6H3
InChIKeyHKDLEPVHPKWMPQ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.26
Rot. Bonds8

About 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate

3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate (PubChem CID 177343797) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate.

Molecular Properties

Compound Name3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate
PubChem CID177343797
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate
SMILESCCCC(=O)C(C)OC(=O)C(CC(C)C)N(C)C
InChIInChI=1S/C14H27NO3/c1-7-8-13(16)11(4)18-14(17)12(15(5)6)9-10(2)3/h10-12H,7-9H2,1-6H3
InChIKeyHKDLEPVHPKWMPQ-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate?
The IUPAC name of 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate (CID 177343797) is 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate.
What is the SMILES notation for 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate?
The canonical SMILES for 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate is CCCC(=O)C(C)OC(=O)C(CC(C)C)N(C)C.
What is the InChIKey of 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate?
The InChIKey is HKDLEPVHPKWMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-8-13(16)11(4)18-14(17)12(15(5)6)9-10(2)3/h10-12H,7-9H2,1-6H3.
What are the key properties of 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate?
3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate has a molecular weight of 257.37 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexan-2-yl 2-(dimethylamino)-4-methylpentanoate is sourced from PubChem (CID 177343797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).