1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate

C12H22O6 — CID 87519780

IUPAC1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
SMILESCC(=O)OC(C)OCCCCOC(C)OC(C)=O
InChIInChI=1S/C12H22O6/c1-9(13)17-11(3)15-7-5-6-8-16-12(4)18-10(2)14/h11-12H,5-8H2,1-4H3
InChIKeyBCXWHEQGVHPGSH-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.62
Rot. Bonds9

About 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate

1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate (PubChem CID 87519780) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate.

Molecular Properties

Compound Name1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
PubChem CID87519780
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
SMILESCC(=O)OC(C)OCCCCOC(C)OC(C)=O
InChIInChI=1S/C12H22O6/c1-9(13)17-11(3)15-7-5-6-8-16-12(4)18-10(2)14/h11-12H,5-8H2,1-4H3
InChIKeyBCXWHEQGVHPGSH-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethoxy)ethyl acetate
CID 18790900
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
1-silyloxyethyl acetate
CID 174935938
1-butoxyethyl (E)-4-butoxy-2-methylpent-2-enoate
CID 142687000
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
1,4-bis(1-methoxyethoxy)butane
CID 20578725
1-hexan-2-yloxyethyl acetate
CID 87208887
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
3-pentoxybutan-2-one
CID 43801294
propane;propan-2-yl acetate
CID 23325886

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate?
The IUPAC name of 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate (CID 87519780) is 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate.
What is the SMILES notation for 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate?
The canonical SMILES for 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate is CC(=O)OC(C)OCCCCOC(C)OC(C)=O.
What is the InChIKey of 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate?
The InChIKey is BCXWHEQGVHPGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-9(13)17-11(3)15-7-5-6-8-16-12(4)18-10(2)14/h11-12H,5-8H2,1-4H3.
What are the key properties of 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate?
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate has a molecular weight of 262.30 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate is sourced from PubChem (CID 87519780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).