3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one

C12H22O3 — CID 23243024

IUPAC3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one
SMILESCCC(CO)CC1(C)CC(CC)C(=O)O1
InChIInChI=1S/C12H22O3/c1-4-9(8-13)6-12(3)7-10(5-2)11(14)15-12/h9-10,13H,4-8H2,1-3H3
InChIKeyUSFJKUYLMYDHQJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds5

About 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one

3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one (PubChem CID 23243024) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one
PubChem CID23243024
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one
SMILESCCC(CO)CC1(C)CC(CC)C(=O)O1
InChIInChI=1S/C12H22O3/c1-4-9(8-13)6-12(3)7-10(5-2)11(14)15-12/h9-10,13H,4-8H2,1-3H3
InChIKeyUSFJKUYLMYDHQJ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843
(3R,6R,9R)-6,9-bis(ethenyl)-3-ethyl-1-oxaspiro[4.4]nonan-2-one
CID 102329754
(3R,5S)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyloxolan-2-one
CID 912934
5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11065266
2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
CID 174460442
5-(1,2-dihydroxyethyl)-3-ethyloxolan-2-one
CID 68573722
4-ethyl-6-hydroxy-8-methyl-2-oxabicyclo[4.3.1]decan-3-one
CID 129287787
(3R,5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-propyloxolan-2-one
CID 57005582
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067
ethane;3-ethyl-5,5-dimethylpyrrolidin-2-one
CID 167482044
(3R,6S)-3-ethyl-1,7-dioxaspiro[5.5]undecane-2,8-dione
CID 15402415

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one?
The IUPAC name of 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one (CID 23243024) is 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one.
What is the SMILES notation for 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one?
The canonical SMILES for 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one is CCC(CO)CC1(C)CC(CC)C(=O)O1.
What is the InChIKey of 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one?
The InChIKey is USFJKUYLMYDHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-9(8-13)6-12(3)7-10(5-2)11(14)15-12/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one?
3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one is sourced from PubChem (CID 23243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).