4-(2-methylpropyl)oxolane-3-carboxylic acid

C9H16O3 — CID 84766287

IUPAC4-(2-methylpropyl)oxolane-3-carboxylic acid
SMILESCC(C)CC1COCC1C(=O)O
InChIInChI=1S/C9H16O3/c1-6(2)3-7-4-12-5-8(7)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyHBGGBHYQXOVVCF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.38
Rot. Bonds3

About 4-(2-methylpropyl)oxolane-3-carboxylic acid

4-(2-methylpropyl)oxolane-3-carboxylic acid (PubChem CID 84766287) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-(2-methylpropyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)oxolane-3-carboxylic acid
PubChem CID84766287
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-(2-methylpropyl)oxolane-3-carboxylic acid
SMILESCC(C)CC1COCC1C(=O)O
InChIInChI=1S/C9H16O3/c1-6(2)3-7-4-12-5-8(7)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyHBGGBHYQXOVVCF-UHFFFAOYSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-3-[(1R)-1-hydroxybutyl]-4-(hydroxymethyl)oxolan-2-one
CID 11830173
2-Ethyloxolane-3-carboxylic acid
CID 14944737
2-(Propan-2-yl)oxolane-3-carboxylic acid
CID 79026828
3-Cyclopropyloxolane-3-carboxylic acid
CID 83815487
rac-(2R,3S)-2-ethyloxolane-3-carboxylic acid
CID 97048145
6-Oxaspiro(3.4)octane-8-carboxylic acid
CID 129968447
1,8-Dioxaspiro[4.5]decane-3-carboxylic acid
CID 177800086
IM 2 Autoregulator
CID 130246
2-Ethyl-2-methyl-5-oxo-tetrahydro-furan-3-carboxylic acid
CID 42648021
2-(4-Fluoro-3,4-dimethyl-5-oxooxolan-2-yl)acetic acid
CID 123678781
3-(3-Hydroxypentan-3-yl)oxolan-2-one
CID 11206043
methyl (2S)-2-[(2R,3R)-2,3-dimethyloxolan-2-yl]propanoate
CID 14417461

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)oxolane-3-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)oxolane-3-carboxylic acid (CID 84766287) is 4-(2-methylpropyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)oxolane-3-carboxylic acid is CC(C)CC1COCC1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)oxolane-3-carboxylic acid?
The InChIKey is HBGGBHYQXOVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)3-7-4-12-5-8(7)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methylpropyl)oxolane-3-carboxylic acid?
4-(2-methylpropyl)oxolane-3-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 84766287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).