[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate

C13H26O3 — CID 89335990

IUPAC[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
SMILESCO[C@@H](C(C)C)C(C)(C)COC(=O)C(C)C
InChIInChI=1S/C13H26O3/c1-9(2)11(15-7)13(5,6)8-16-12(14)10(3)4/h9-11H,8H2,1-7H3/t11-/m0/s1
InChIKeyJYCPQHIHVJRQSR-NSHDSACASA-N
MW230.35 g/mol
LogP2.88
Rot. Bonds6

About [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate

[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate (PubChem CID 89335990) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
PubChem CID89335990
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
SMILESCO[C@@H](C(C)C)C(C)(C)COC(=O)C(C)C
InChIInChI=1S/C13H26O3/c1-9(2)11(15-7)13(5,6)8-16-12(14)10(3)4/h9-11H,8H2,1-7H3/t11-/m0/s1
InChIKeyJYCPQHIHVJRQSR-NSHDSACASA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate 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

[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
CID 173415673
(3-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate;2-methylpropanal
CID 88609454
4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
CID 57044388
[2,2-dimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 23464144
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
CID 20523360
[2-(dichloroamino)-2-methylpropyl] 2-methylpropanoate
CID 54560642
[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate
CID 126537885
[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
CID 171629069
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylpropanoate
CID 118105038
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate?
The IUPAC name of [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate (CID 89335990) is [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate.
What is the SMILES notation for [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate?
The canonical SMILES for [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate is CO[C@@H](C(C)C)C(C)(C)COC(=O)C(C)C.
What is the InChIKey of [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate?
The InChIKey is JYCPQHIHVJRQSR-NSHDSACASA-N. The full InChI is InChI=1S/C13H26O3/c1-9(2)11(15-7)13(5,6)8-16-12(14)10(3)4/h9-11H,8H2,1-7H3/t11-/m0/s1.
What are the key properties of [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate?
[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate has a molecular weight of 230.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate is sourced from PubChem (CID 89335990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).