acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate

C20H34O6 — CID 88737843

IUPACacetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate
SMILESC=CC(CC)(CCOC(C)=O)OC(C=C)(CC)CCOC(C)=O.CC=O
InChIInChI=1S/C18H30O5.C2H4O/c1-7-17(8-2,11-13-21-15(5)19)23-18(9-3,10-4)12-14-22-16(6)20;1-2-3/h7,9H,1,3,8,10-14H2,2,4-6H3;2H,1H3
InChIKeyOCDZOHDAAQRVGE-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.78
Rot. Bonds12

About acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate

acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate (PubChem CID 88737843) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate.

Molecular Properties

Compound Nameacetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate
PubChem CID88737843
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Nameacetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate
SMILESC=CC(CC)(CCOC(C)=O)OC(C=C)(CC)CCOC(C)=O.CC=O
InChIInChI=1S/C18H30O5.C2H4O/c1-7-17(8-2,11-13-21-15(5)19)23-18(9-3,10-4)12-14-22-16(6)20;1-2-3/h7,9H,1,3,8,10-14H2,2,4-6H3;2H,1H3
InChIKeyOCDZOHDAAQRVGE-UHFFFAOYSA-N
XLogP3.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(2-acetyloxyethyl)hex-1-en-3-yloxy]-3-ethenylhexyl] acetate
CID 88763046
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
acetaldehyde;2-hex-1-en-3-yloxyethyl acetate
CID 20565579
ethene;nonyl acetate
CID 170451195
acetaldehyde;acetic acid;ethyl acetate
CID 158728597
3,3,3-trichloropropyl acetate
CID 14970937
3-ethylpent-1-en-3-yl prop-2-enoate
CID 135009193
4,4-diethylhexyl acetate
CID 150852527
2-acetyloxyethyl acetate;hexane
CID 137406148
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate
CID 176900020

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate?
The IUPAC name of acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate (CID 88737843) is acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate.
What is the SMILES notation for acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate?
The canonical SMILES for acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate is C=CC(CC)(CCOC(C)=O)OC(C=C)(CC)CCOC(C)=O.CC=O.
What is the InChIKey of acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate?
The InChIKey is OCDZOHDAAQRVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5.C2H4O/c1-7-17(8-2,11-13-21-15(5)19)23-18(9-3,10-4)12-14-22-16(6)20;1-2-3/h7,9H,1,3,8,10-14H2,2,4-6H3;2H,1H3.
What are the key properties of acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate?
acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate has a molecular weight of 370.49 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[3-(5-acetyloxy-3-ethylpent-1-en-3-yl)oxy-3-ethylpent-4-enyl] acetate is sourced from PubChem (CID 88737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).