(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate

C13H26O3 — CID 123926593

IUPAC(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate
SMILESCCC(OC)C(OC(=O)CC(C)C)C(C)C
InChIInChI=1S/C13H26O3/c1-7-11(15-6)13(10(4)5)16-12(14)8-9(2)3/h9-11,13H,7-8H2,1-6H3
InChIKeyJVHQFISEDSOWBV-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.03
Rot. Bonds7

About (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate

(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate (PubChem CID 123926593) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate
PubChem CID123926593
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate
SMILESCCC(OC)C(OC(=O)CC(C)C)C(C)C
InChIInChI=1S/C13H26O3/c1-7-11(15-6)13(10(4)5)16-12(14)8-9(2)3/h9-11,13H,7-8H2,1-6H3
InChIKeyJVHQFISEDSOWBV-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate 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

bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
(3S,4R,5S,6R)-3,4,5,6-tetramethoxyoctane
CID 59693568
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
2-hydroxybutyl 3-methylbutanoate
CID 23057192
3-methylbutanoyl 2-methylbutanoate
CID 87157626
3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
CID 171337467
sulfino 3-methylbutanoate
CID 91281138
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
3-methylbutanoyl 2-methylbutaneperoxoate
CID 155389619
4-methoxy-2-methylhexan-3-ol
CID 116710715
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate?
The IUPAC name of (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate (CID 123926593) is (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate.
What is the SMILES notation for (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate?
The canonical SMILES for (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate is CCC(OC)C(OC(=O)CC(C)C)C(C)C.
What is the InChIKey of (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate?
The InChIKey is JVHQFISEDSOWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-7-11(15-6)13(10(4)5)16-12(14)8-9(2)3/h9-11,13H,7-8H2,1-6H3.
What are the key properties of (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate?
(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate has a molecular weight of 230.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate is sourced from PubChem (CID 123926593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).