5-(4-hydroxybutyl)-3-methyloxolan-2-one

C9H16O3 — CID 75152246

IUPAC5-(4-hydroxybutyl)-3-methyloxolan-2-one
SMILESCC1CC(CCCCO)OC1=O
InChIInChI=1S/C9H16O3/c1-7-6-8(12-9(7)11)4-2-3-5-10/h7-8,10H,2-6H2,1H3
InChIKeyJFYGBJFYOQEHTF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.10
Rot. Bonds4

About 5-(4-hydroxybutyl)-3-methyloxolan-2-one

5-(4-hydroxybutyl)-3-methyloxolan-2-one (PubChem CID 75152246) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-(4-hydroxybutyl)-3-methyloxolan-2-one
PubChem CID75152246
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-(4-hydroxybutyl)-3-methyloxolan-2-one
SMILESCC1CC(CCCCO)OC1=O
InChIInChI=1S/C9H16O3/c1-7-6-8(12-9(7)11)4-2-3-5-10/h7-8,10H,2-6H2,1H3
InChIKeyJFYGBJFYOQEHTF-UHFFFAOYSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one
CID 139617153
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
3-methyl-5-[4-[2-(4-methyl-5-oxooxolan-2-yl)pyrrolidin-1-yl]butyl]oxolan-2-one
CID 162887495
(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
CID 88555830
5-[(Z)-hex-3-enyl]-3-methyloxolan-2-one
CID 70117753
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(3R)-5-[2-(5-butyl-3-methylideneoxolan-2-yl)ethyl]-3-methyloxolan-2-one
CID 58991046
4-ethyl-6-(2-hydroxyethyl)-3-methyloxan-2-one
CID 134175530
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutyl)-3-methyloxolan-2-one?
The IUPAC name of 5-(4-hydroxybutyl)-3-methyloxolan-2-one (CID 75152246) is 5-(4-hydroxybutyl)-3-methyloxolan-2-one.
What is the SMILES notation for 5-(4-hydroxybutyl)-3-methyloxolan-2-one?
The canonical SMILES for 5-(4-hydroxybutyl)-3-methyloxolan-2-one is CC1CC(CCCCO)OC1=O.
What is the InChIKey of 5-(4-hydroxybutyl)-3-methyloxolan-2-one?
The InChIKey is JFYGBJFYOQEHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7-6-8(12-9(7)11)4-2-3-5-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 5-(4-hydroxybutyl)-3-methyloxolan-2-one?
5-(4-hydroxybutyl)-3-methyloxolan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutyl)-3-methyloxolan-2-one is sourced from PubChem (CID 75152246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).