3-hydroxyoctan-2-yl acetate

C10H20O3 — CID 141290768

IUPAC3-hydroxyoctan-2-yl acetate
SMILESCCCCCC(O)C(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-4-5-6-7-10(12)8(2)13-9(3)11/h8,10,12H,4-7H2,1-3H3
InChIKeyIZOBQAISVCNKAP-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.88
Rot. Bonds6

About 3-hydroxyoctan-2-yl acetate

3-hydroxyoctan-2-yl acetate (PubChem CID 141290768) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-hydroxyoctan-2-yl acetate.

Molecular Properties

Compound Name3-hydroxyoctan-2-yl acetate
PubChem CID141290768
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name3-hydroxyoctan-2-yl acetate
SMILESCCCCCC(O)C(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-4-5-6-7-10(12)8(2)13-9(3)11/h8,10,12H,4-7H2,1-3H3
InChIKeyIZOBQAISVCNKAP-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

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
[(2S,3R,7R)-3,7-dimethyldodecan-2-yl] acetate
CID 10422564
1-hydroxytetradecyl acetate
CID 6365614
3-methylheptan-2-yl acetate
CID 91461140
pentacosan-2-yl acetate
CID 173416941
1-acetyloxytetradecyl acetate
CID 88785738
3-hydroxyhexadecan-4-yl acetate
CID 59845354
[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
CID 102277026
acetic acid;pentadecane-2,3-diol
CID 175167474
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
4-hydroxy-3-methyldecan-2-one
CID 14120382

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyoctan-2-yl acetate?
The IUPAC name of 3-hydroxyoctan-2-yl acetate (CID 141290768) is 3-hydroxyoctan-2-yl acetate.
What is the SMILES notation for 3-hydroxyoctan-2-yl acetate?
The canonical SMILES for 3-hydroxyoctan-2-yl acetate is CCCCCC(O)C(C)OC(C)=O.
What is the InChIKey of 3-hydroxyoctan-2-yl acetate?
The InChIKey is IZOBQAISVCNKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-6-7-10(12)8(2)13-9(3)11/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 3-hydroxyoctan-2-yl acetate?
3-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 3-hydroxyoctan-2-yl acetate is sourced from PubChem (CID 141290768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).