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

C11H20O3 — CID 114533698

IUPAC2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CCOC1C
InChIInChI=1S/C11H20O3/c1-8(2)4-5-11(10(12)13)6-7-14-9(11)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyNWQBVRMYLNZLMI-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.30
Rot. Bonds4

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

2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid (PubChem CID 114533698) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid
PubChem CID114533698
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid
SMILESCC(C)CCC1(C(=O)O)CCOC1C
InChIInChI=1S/C11H20O3/c1-8(2)4-5-11(10(12)13)6-7-14-9(11)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyNWQBVRMYLNZLMI-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid (CID 114533698) is 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid is CC(C)CCC1(C(=O)O)CCOC1C.
What is the InChIKey of 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid?
The InChIKey is NWQBVRMYLNZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)4-5-11(10(12)13)6-7-14-9(11)3/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid?
2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbutyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 114533698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).