3-methylbutyl 2,3,4-trimethylpentanoate

C13H26O2 — CID 118374858

IUPAC3-methylbutyl 2,3,4-trimethylpentanoate
SMILESCC(C)CCOC(=O)C(C)C(C)C(C)C
InChIInChI=1S/C13H26O2/c1-9(2)7-8-15-13(14)12(6)11(5)10(3)4/h9-12H,7-8H2,1-6H3
InChIKeyMRYQTQHBYHFEAJ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.50
Rot. Bonds6

About 3-methylbutyl 2,3,4-trimethylpentanoate

3-methylbutyl 2,3,4-trimethylpentanoate (PubChem CID 118374858) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-methylbutyl 2,3,4-trimethylpentanoate.

Molecular Properties

Compound Name3-methylbutyl 2,3,4-trimethylpentanoate
PubChem CID118374858
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-methylbutyl 2,3,4-trimethylpentanoate
SMILESCC(C)CCOC(=O)C(C)C(C)C(C)C
InChIInChI=1S/C13H26O2/c1-9(2)7-8-15-13(14)12(6)11(5)10(3)4/h9-12H,7-8H2,1-6H3
InChIKeyMRYQTQHBYHFEAJ-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748426
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
[(2R)-2,3-diamino-3-oxopropyl] (2R,3R)-2,3,4-trimethylpentanoate
CID 177053282
3-methylbutyl 2,3,3,4-tetramethylpentanoate
CID 91159901
chloro 3-methylbutyl carbonate
CID 22341746
3-methylbutyl (Z)-but-2-enoate
CID 93481892

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,3,4-trimethylpentanoate?
The IUPAC name of 3-methylbutyl 2,3,4-trimethylpentanoate (CID 118374858) is 3-methylbutyl 2,3,4-trimethylpentanoate.
What is the SMILES notation for 3-methylbutyl 2,3,4-trimethylpentanoate?
The canonical SMILES for 3-methylbutyl 2,3,4-trimethylpentanoate is CC(C)CCOC(=O)C(C)C(C)C(C)C.
What is the InChIKey of 3-methylbutyl 2,3,4-trimethylpentanoate?
The InChIKey is MRYQTQHBYHFEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(2)7-8-15-13(14)12(6)11(5)10(3)4/h9-12H,7-8H2,1-6H3.
What are the key properties of 3-methylbutyl 2,3,4-trimethylpentanoate?
3-methylbutyl 2,3,4-trimethylpentanoate has a molecular weight of 214.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,3,4-trimethylpentanoate is sourced from PubChem (CID 118374858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).