ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate

C15H28O6 — CID 73055761

IUPACethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
SMILESCCOC(=O)C(CO)(CCCCO)CCCCOC(C)=O
InChIInChI=1S/C15H28O6/c1-3-20-14(19)15(12-17,8-4-6-10-16)9-5-7-11-21-13(2)18/h16-17H,3-12H2,1-2H3
InChIKeyJJSVSKJDVNMZJI-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.42
Rot. Bonds12

About ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate

ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate (PubChem CID 73055761) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
PubChem CID73055761
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Nameethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate
SMILESCCOC(=O)C(CO)(CCCCO)CCCCOC(C)=O
InChIInChI=1S/C15H28O6/c1-3-20-14(19)15(12-17,8-4-6-10-16)9-5-7-11-21-13(2)18/h16-17H,3-12H2,1-2H3
InChIKeyJJSVSKJDVNMZJI-UHFFFAOYSA-N
XLogP1.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[6-ethoxy-5,5-bis(hydroxymethyl)-6-oxohexoxy]-2,2-bis(hydroxymethyl)hexanoic acid
CID 141083457
copper;4-hydroxybutyl acetate
CID 174883849
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
dodecan-1-ol;pentyl acetate
CID 174729333
butane-1,4-diol;butyl acetate
CID 87703873
ethyl acetate;pentane-1,5-diol
CID 88701644
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate?
The IUPAC name of ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate (CID 73055761) is ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate.
What is the SMILES notation for ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate?
The canonical SMILES for ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate is CCOC(=O)C(CO)(CCCCO)CCCCOC(C)=O.
What is the InChIKey of ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate?
The InChIKey is JJSVSKJDVNMZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-3-20-14(19)15(12-17,8-4-6-10-16)9-5-7-11-21-13(2)18/h16-17H,3-12H2,1-2H3.
What are the key properties of ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate?
ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate has a molecular weight of 304.38 g/mol, XLogP of 1.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyloxybutyl)-6-hydroxy-2-(hydroxymethyl)hexanoate is sourced from PubChem (CID 73055761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).