4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one

C7H12O4 — CID 13237842

IUPAC4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
SMILESCC(O)C1OC(=O)C(C)C1O
InChIInChI=1S/C7H12O4/c1-3-5(9)6(4(2)8)11-7(3)10/h3-6,8-9H,1-2H3
InChIKeyCTLBYHLQOBHLRO-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.71
Rot. Bonds1

About 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one

4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one (PubChem CID 13237842) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
PubChem CID13237842
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one
SMILESCC(O)C1OC(=O)C(C)C1O
InChIInChI=1S/C7H12O4/c1-3-5(9)6(4(2)8)11-7(3)10/h3-6,8-9H,1-2H3
InChIKeyCTLBYHLQOBHLRO-UHFFFAOYSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]-3-(2,2,2-trifluoroethyl)oxolan-2-one
CID 72547437
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(3R,4S,5S,6S)-4-hydroxy-3,5-dimethyl-6-[(2S)-pent-3-en-2-yl]oxan-2-one
CID 91236556
(3R)-5-[(E,1R)-3-cyclopentyl-1-hydroxyprop-2-enyl]-4-hydroxy-3-methyloxolan-2-one
CID 71158035
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
4-(1-hydroxyethyl)-3-propyloxetan-2-one
CID 139924529
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one
CID 89066299
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one?
The IUPAC name of 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one (CID 13237842) is 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one.
What is the SMILES notation for 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one?
The canonical SMILES for 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one is CC(O)C1OC(=O)C(C)C1O.
What is the InChIKey of 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one?
The InChIKey is CTLBYHLQOBHLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5(9)6(4(2)8)11-7(3)10/h3-6,8-9H,1-2H3.
What are the key properties of 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one?
4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one has a molecular weight of 160.17 g/mol, XLogP of -0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-one is sourced from PubChem (CID 13237842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).