(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one

C14H26O3 — CID 155010847

IUPAC(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one
SMILESCCC(C)C(=O)[C@H](C)OC(CC)(CC)C(C)=O
InChIInChI=1S/C14H26O3/c1-7-10(4)13(16)11(5)17-14(8-2,9-3)12(6)15/h10-11H,7-9H2,1-6H3/t10?,11-/m0/s1
InChIKeyMEHMQRFUVWVTNS-DTIOYNMSSA-N
MW242.36 g/mol
LogP3.15
Rot. Bonds8

About (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one

(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one (PubChem CID 155010847) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one
PubChem CID155010847
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one
SMILESCCC(C)C(=O)[C@H](C)OC(CC)(CC)C(C)=O
InChIInChI=1S/C14H26O3/c1-7-10(4)13(16)11(5)17-14(8-2,9-3)12(6)15/h10-11H,7-9H2,1-6H3/t10?,11-/m0/s1
InChIKeyMEHMQRFUVWVTNS-DTIOYNMSSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
CID 139337569
4-methyl-2-(methylamino)hexan-3-one
CID 116564888
methyl N-(5-methyl-2,4-dioxoheptan-3-yl)carbamate
CID 91334661
5-methoxy-3-methyloctan-4-one
CID 116708022
3-ethyl-2,2,5-trimethylheptan-4-one
CID 12547655
4-ethyl-2-(3-methylhexan-3-yloxy)hexan-3-one
CID 166943208
diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
3,3-diethyl-5-methylheptan-4-one
CID 13379790
N-acetyl-2-methylbutanamide
CID 59565834
3-hydroxy-2,5-dimethylheptan-4-one
CID 87066906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one?
The IUPAC name of (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one (CID 155010847) is (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one.
What is the SMILES notation for (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one?
The canonical SMILES for (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one is CCC(C)C(=O)[C@H](C)OC(CC)(CC)C(C)=O.
What is the InChIKey of (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one?
The InChIKey is MEHMQRFUVWVTNS-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H26O3/c1-7-10(4)13(16)11(5)17-14(8-2,9-3)12(6)15/h10-11H,7-9H2,1-6H3/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one?
(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one is sourced from PubChem (CID 155010847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).