3-(2-methylbutyl)oxolane-3-carboxylic acid

C10H18O3 — CID 62739406

IUPAC3-(2-methylbutyl)oxolane-3-carboxylic acid
SMILESCCC(C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C10H18O3/c1-3-8(2)6-10(9(11)12)4-5-13-7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyIOFZWLZQLKQDQC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.91
Rot. Bonds4

About 3-(2-methylbutyl)oxolane-3-carboxylic acid

3-(2-methylbutyl)oxolane-3-carboxylic acid (PubChem CID 62739406) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-(2-methylbutyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylbutyl)oxolane-3-carboxylic acid
PubChem CID62739406
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-(2-methylbutyl)oxolane-3-carboxylic acid
SMILESCCC(C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C10H18O3/c1-3-8(2)6-10(9(11)12)4-5-13-7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyIOFZWLZQLKQDQC-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(2-methylbutyl)oxolane-3-carboxylic acid (CID 62739406) is 3-(2-methylbutyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylbutyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(2-methylbutyl)oxolane-3-carboxylic acid is CCC(C)CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(2-methylbutyl)oxolane-3-carboxylic acid?
The InChIKey is IOFZWLZQLKQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-8(2)6-10(9(11)12)4-5-13-7-10/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 3-(2-methylbutyl)oxolane-3-carboxylic acid?
3-(2-methylbutyl)oxolane-3-carboxylic acid has a molecular weight of 186.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 62739406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).