1-hexan-2-yloxyethyl acetate

C10H20O3 — CID 87208887

IUPAC1-hexan-2-yloxyethyl acetate
SMILESCCCCC(C)OC(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-5-6-7-8(2)12-10(4)13-9(3)11/h8,10H,5-7H2,1-4H3
InChIKeyGVLSRORHJFVCBQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.49
Rot. Bonds6

About 1-hexan-2-yloxyethyl acetate

1-hexan-2-yloxyethyl acetate (PubChem CID 87208887) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-hexan-2-yloxyethyl acetate.

Molecular Properties

Compound Name1-hexan-2-yloxyethyl acetate
PubChem CID87208887
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1-hexan-2-yloxyethyl acetate
SMILESCCCCC(C)OC(C)OC(C)=O
InChIInChI=1S/C10H20O3/c1-5-6-7-8(2)12-10(4)13-9(3)11/h8,10H,5-7H2,1-4H3
InChIKeyGVLSRORHJFVCBQ-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexan-2-yl acetate;methane
CID 159910641
pentacosan-2-yl acetate
CID 173416941
3-methylheptan-2-yl acetate
CID 91461140
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
4-hydroxyoctan-2-yl acetate
CID 21337080
1-iodohexan-2-yl acetate
CID 11184782
1-methoxypentyl acetate
CID 18000534
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
hexan-2-yl propanoate
CID 54289868
hexan-2-yl acetate;3-methoxybutyl acetate
CID 161348178
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221
azane;pentan-2-yl acetate
CID 174372937

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yloxyethyl acetate?
The IUPAC name of 1-hexan-2-yloxyethyl acetate (CID 87208887) is 1-hexan-2-yloxyethyl acetate.
What is the SMILES notation for 1-hexan-2-yloxyethyl acetate?
The canonical SMILES for 1-hexan-2-yloxyethyl acetate is CCCCC(C)OC(C)OC(C)=O.
What is the InChIKey of 1-hexan-2-yloxyethyl acetate?
The InChIKey is GVLSRORHJFVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-6-7-8(2)12-10(4)13-9(3)11/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-hexan-2-yloxyethyl acetate?
1-hexan-2-yloxyethyl acetate has a molecular weight of 188.27 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yloxyethyl acetate is sourced from PubChem (CID 87208887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).