methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate

C11H20O4 — CID 74410074

IUPACmethyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate
SMILESCOC(=O)CC1CCC(CCC(C)O)O1
InChIInChI=1S/C11H20O4/c1-8(12)3-4-9-5-6-10(15-9)7-11(13)14-2/h8-10,12H,3-7H2,1-2H3
InChIKeyZBHPXGOTSNZOBV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate

methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate (PubChem CID 74410074) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate
PubChem CID74410074
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate
SMILESCOC(=O)CC1CCC(CCC(C)O)O1
InChIInChI=1S/C11H20O4/c1-8(12)3-4-9-5-6-10(15-9)7-11(13)14-2/h8-10,12H,3-7H2,1-2H3
InChIKeyZBHPXGOTSNZOBV-UHFFFAOYSA-N
XLogP1.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-hydroxytetradecanoic acid
CID 5288266
(+-)-3-Hydroxydodecanoic acid
CID 94216
(3S)-3-hydroxyoctanoic acid
CID 11367166
3-Hydroxydecanoic acid, (3S)-
CID 5312799
3-Hydroxydecanoic acid
CID 26612
(+-)-3-Hydroxytetradecanoic acid
CID 16064
Ethyl 3-hydroxyoctanoate
CID 110975
3-Hydroxydodecanoic acid, (3S)-
CID 5312805
3-Hydroxy-dodecanedioic acid
CID 16663321
3-Hydroxytetradecanedioic acid
CID 20848956
S-3-Hydroxytetradecanoic acid
CID 5312869
3-hydroxydecanoic acid, (3R)-
CID 5312798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate (CID 74410074) is methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate is COC(=O)CC1CCC(CCC(C)O)O1.
What is the InChIKey of methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate?
The InChIKey is ZBHPXGOTSNZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(12)3-4-9-5-6-10(15-9)7-11(13)14-2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate?
methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate has a molecular weight of 216.28 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-hydroxybutyl)oxolan-2-yl]acetate is sourced from PubChem (CID 74410074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).