(2-ethyl-2-hydroxypentyl) acetate

C9H18O3 — CID 88749584

IUPAC(2-ethyl-2-hydroxypentyl) acetate
SMILESCCCC(O)(CC)COC(C)=O
InChIInChI=1S/C9H18O3/c1-4-6-9(11,5-2)7-12-8(3)10/h11H,4-7H2,1-3H3
InChIKeyNAQJVWHPFDKCFY-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds5

About (2-ethyl-2-hydroxypentyl) acetate

(2-ethyl-2-hydroxypentyl) acetate (PubChem CID 88749584) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2-ethyl-2-hydroxypentyl) acetate.

Molecular Properties

Compound Name(2-ethyl-2-hydroxypentyl) acetate
PubChem CID88749584
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2-ethyl-2-hydroxypentyl) acetate
SMILESCCCC(O)(CC)COC(C)=O
InChIInChI=1S/C9H18O3/c1-4-6-9(11,5-2)7-12-8(3)10/h11H,4-7H2,1-3H3
InChIKeyNAQJVWHPFDKCFY-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-2-propylpentyl) acetate
CID 89417633
2,2-difluorobutyl acetate
CID 58275605
(2-ethyl-2-methylhexyl) acetate
CID 90020501
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
(2-acetyloxy-2-ethylhexyl) acetate
CID 131843569
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584
2,2-dimethylpropyl acetate
CID 13552
(2-methyl-2-octyldodecyl) acetate
CID 138503914
(2-ethyl-2-methylsulfanylbutyl) acetate
CID 142287040
azane;3-ethylhexan-3-ol;hydrochloride
CID 175147879
acetyloxymethyl 2-ethyl-2-methylpentanoate
CID 161331360
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-hydroxypentyl) acetate?
The IUPAC name of (2-ethyl-2-hydroxypentyl) acetate (CID 88749584) is (2-ethyl-2-hydroxypentyl) acetate.
What is the SMILES notation for (2-ethyl-2-hydroxypentyl) acetate?
The canonical SMILES for (2-ethyl-2-hydroxypentyl) acetate is CCCC(O)(CC)COC(C)=O.
What is the InChIKey of (2-ethyl-2-hydroxypentyl) acetate?
The InChIKey is NAQJVWHPFDKCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-6-9(11,5-2)7-12-8(3)10/h11H,4-7H2,1-3H3.
What are the key properties of (2-ethyl-2-hydroxypentyl) acetate?
(2-ethyl-2-hydroxypentyl) acetate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-hydroxypentyl) acetate is sourced from PubChem (CID 88749584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).