[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate

C20H34O5 — CID 88763046

IUPAC[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate
SMILESC=CC(CCC)(CCOC(C)=O)OC(C=C)(CCC)CCOC(C)=O
InChIInChI=1S/C20H34O5/c1-7-11-19(9-3,13-15-23-17(5)21)25-20(10-4,12-8-2)14-16-24-18(6)22/h9-10H,3-4,7-8,11-16H2,1-2,5-6H3
InChIKeyHLKUJFZDXMREQB-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.36
Rot. Bonds14

About [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate

[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate (PubChem CID 88763046) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate.

Molecular Properties

Compound Name[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate
PubChem CID88763046
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate
SMILESC=CC(CCC)(CCOC(C)=O)OC(C=C)(CCC)CCOC(C)=O
InChIInChI=1S/C20H34O5/c1-7-11-19(9-3,13-15-23-17(5)21)25-20(10-4,12-8-2)14-16-24-18(6)22/h9-10H,3-4,7-8,11-16H2,1-2,5-6H3
InChIKeyHLKUJFZDXMREQB-UHFFFAOYSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate
CID 88737843
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CID 87510767
ethene;nonyl acetate
CID 170451195
propyl acetate;hydrate
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3,3,3-trichloropropyl acetate
CID 14970937
2-acetyloxyethyl acetate;hexane
CID 137406148
(3,7-dibromo-3,7-dimethyloctyl) acetate
CID 121010948
3,7-dimethylocta-1,6-dien-3-ol;hexyl acetate
CID 23346839
butyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 175248136
CID 159328585
CID 159328585
CID 87429945
CID 87429945
CID 159701402
CID 159701402

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate?
The IUPAC name of [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate (CID 88763046) is [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate.
What is the SMILES notation for [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate?
The canonical SMILES for [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate is C=CC(CCC)(CCOC(C)=O)OC(C=C)(CCC)CCOC(C)=O.
What is the InChIKey of [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate?
The InChIKey is HLKUJFZDXMREQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-7-11-19(9-3,13-15-23-17(5)21)25-20(10-4,12-8-2)14-16-24-18(6)22/h9-10H,3-4,7-8,11-16H2,1-2,5-6H3.
What are the key properties of [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate?
[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate has a molecular weight of 354.49 g/mol, XLogP of 4.36, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate is sourced from PubChem (CID 88763046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).