4-hydroxyoctan-2-yl acetate

C10H20O3 — CID 21337080

IUPAC4-hydroxyoctan-2-yl acetate
SMILESCCCCC(O)CC(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-4-5-6-10(12)7-8(2)13-9(3)11/h8,10,12H,4-7H2,1-3H3
InChIKeyNASROLLEUIPTQK-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.88
Rot. Bonds6

About 4-hydroxyoctan-2-yl acetate

4-hydroxyoctan-2-yl acetate (PubChem CID 21337080) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-hydroxyoctan-2-yl acetate.

Molecular Properties

Compound Name4-hydroxyoctan-2-yl acetate
PubChem CID21337080
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name4-hydroxyoctan-2-yl acetate
SMILESCCCCC(O)CC(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-4-5-6-10(12)7-8(2)13-9(3)11/h8,10,12H,4-7H2,1-3H3
InChIKeyNASROLLEUIPTQK-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hexan-2-yl acetate;methane
CID 159910641
6-(4-hydroxyoctan-2-yloxy)-6-oxohexanoic acid
CID 88665006
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
pentacosan-2-yl acetate
CID 173416941
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
1-hexan-2-yloxyethyl acetate
CID 87208887
(5R,7S)-undecane-5,7-diol
CID 10899409
azane;pentan-2-yl acetate
CID 174372937
4-hydroxypentan-2-yl acetate;methane
CID 161366769
5-hydroxyheptan-2-yl acetate
CID 22892695
3-methylheptan-2-yl acetate
CID 91461140
acetic acid;nonan-5-ol
CID 53445479

Frequently Asked Questions

What is the IUPAC name of 4-hydroxyoctan-2-yl acetate?
The IUPAC name of 4-hydroxyoctan-2-yl acetate (CID 21337080) is 4-hydroxyoctan-2-yl acetate.
What is the SMILES notation for 4-hydroxyoctan-2-yl acetate?
The canonical SMILES for 4-hydroxyoctan-2-yl acetate is CCCCC(O)CC(C)OC(C)=O.
What is the InChIKey of 4-hydroxyoctan-2-yl acetate?
The InChIKey is NASROLLEUIPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-6-10(12)7-8(2)13-9(3)11/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 4-hydroxyoctan-2-yl acetate?
4-hydroxyoctan-2-yl acetate has a molecular weight of 188.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyoctan-2-yl acetate is sourced from PubChem (CID 21337080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).