(1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate

C14H24O3 — CID 58519804

IUPAC(1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate
SMILES[2H]C([2H])(C)CCC(C)C([2H])(OC(C)=O)C(=O)CC1CC1
InChIInChI=1S/C14H24O3/c1-4-5-6-10(2)14(17-11(3)15)13(16)9-12-7-8-12/h10,12,14H,4-9H2,1-3H3/i4D2,14D
InChIKeyDEYVXNWBMSXTLG-DGSFJZGSSA-N
MW243.36 g/mol
LogP3.11
Rot. Bonds8

About (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate

(1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate (PubChem CID 58519804) has the molecular formula C14H24O3 and a molecular weight of 243.36 g/mol. Its IUPAC name is (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate.

Molecular Properties

Compound Name(1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate
PubChem CID58519804
Molecular FormulaC14H24O3
Molecular Weight243.36 g/mol
Exact Mass243.19
IUPAC Name(1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate
SMILES[2H]C([2H])(C)CCC(C)C([2H])(OC(C)=O)C(=O)CC1CC1
InChIInChI=1S/C14H24O3/c1-4-5-6-10(2)14(17-11(3)15)13(16)9-12-7-8-12/h10,12,14H,4-9H2,1-3H3/i4D2,14D
InChIKeyDEYVXNWBMSXTLG-DGSFJZGSSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate 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 (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate?
The IUPAC name of (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate (CID 58519804) is (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate.
What is the SMILES notation for (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate?
The canonical SMILES for (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate is [2H]C([2H])(C)CCC(C)C([2H])(OC(C)=O)C(=O)CC1CC1.
What is the InChIKey of (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate?
The InChIKey is DEYVXNWBMSXTLG-DGSFJZGSSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-10(2)14(17-11(3)15)13(16)9-12-7-8-12/h10,12,14H,4-9H2,1-3H3/i4D2,14D.
What are the key properties of (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate?
(1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate has a molecular weight of 243.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-3,7,7-trideuterio-4-methyl-2-oxooctan-3-yl) acetate is sourced from PubChem (CID 58519804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).