3-methylbutyl 2,3,3,4-tetramethylpentanoate

C14H28O2 — CID 91159901

IUPAC3-methylbutyl 2,3,3,4-tetramethylpentanoate
SMILESCC(C)CCOC(=O)C(C)C(C)(C)C(C)C
InChIInChI=1S/C14H28O2/c1-10(2)8-9-16-13(15)12(5)14(6,7)11(3)4/h10-12H,8-9H2,1-7H3
InChIKeyLTNVSCFPRGWJCK-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.89
Rot. Bonds6

About 3-methylbutyl 2,3,3,4-tetramethylpentanoate

3-methylbutyl 2,3,3,4-tetramethylpentanoate (PubChem CID 91159901) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-methylbutyl 2,3,3,4-tetramethylpentanoate.

Molecular Properties

Compound Name3-methylbutyl 2,3,3,4-tetramethylpentanoate
PubChem CID91159901
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-methylbutyl 2,3,3,4-tetramethylpentanoate
SMILESCC(C)CCOC(=O)C(C)C(C)(C)C(C)C
InChIInChI=1S/C14H28O2/c1-10(2)8-9-16-13(15)12(5)14(6,7)11(3)4/h10-12H,8-9H2,1-7H3
InChIKeyLTNVSCFPRGWJCK-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748426
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
3-methylbutyl acetate;oxophosphanium
CID 159706016
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,3,3,4-tetramethylpentanoate?
The IUPAC name of 3-methylbutyl 2,3,3,4-tetramethylpentanoate (CID 91159901) is 3-methylbutyl 2,3,3,4-tetramethylpentanoate.
What is the SMILES notation for 3-methylbutyl 2,3,3,4-tetramethylpentanoate?
The canonical SMILES for 3-methylbutyl 2,3,3,4-tetramethylpentanoate is CC(C)CCOC(=O)C(C)C(C)(C)C(C)C.
What is the InChIKey of 3-methylbutyl 2,3,3,4-tetramethylpentanoate?
The InChIKey is LTNVSCFPRGWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-10(2)8-9-16-13(15)12(5)14(6,7)11(3)4/h10-12H,8-9H2,1-7H3.
What are the key properties of 3-methylbutyl 2,3,3,4-tetramethylpentanoate?
3-methylbutyl 2,3,3,4-tetramethylpentanoate has a molecular weight of 228.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,3,3,4-tetramethylpentanoate is sourced from PubChem (CID 91159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).