acetaldehyde;2-hex-1-en-3-yloxyethyl acetate

C12H22O4 — CID 20565579

IUPACacetaldehyde;2-hex-1-en-3-yloxyethyl acetate
SMILESC=CC(CCC)OCCOC(C)=O.CC=O
InChIInChI=1S/C10H18O3.C2H4O/c1-4-6-10(5-2)13-8-7-12-9(3)11;1-2-3/h5,10H,2,4,6-8H2,1,3H3;2H,1H3
InChIKeyZJAHZSOVXDQCJH-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.13
Rot. Bonds7

About acetaldehyde;2-hex-1-en-3-yloxyethyl acetate

acetaldehyde;2-hex-1-en-3-yloxyethyl acetate (PubChem CID 20565579) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is acetaldehyde;2-hex-1-en-3-yloxyethyl acetate.

Molecular Properties

Compound Nameacetaldehyde;2-hex-1-en-3-yloxyethyl acetate
PubChem CID20565579
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameacetaldehyde;2-hex-1-en-3-yloxyethyl acetate
SMILESC=CC(CCC)OCCOC(C)=O.CC=O
InChIInChI=1S/C10H18O3.C2H4O/c1-4-6-10(5-2)13-8-7-12-9(3)11;1-2-3/h5,10H,2,4,6-8H2,1,3H3;2H,1H3
InChIKeyZJAHZSOVXDQCJH-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxypent-4-enyl acetate
CID 12815001
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
3-formylhexyl acetate
CID 88900072
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
ethyl hex-1-en-3-yl carbonate
CID 11073871
acetic acid;2-methylpentyl acetate;tris(prop-1-ene);propyl acetate
CID 161499009
6-ethenyldecyl acetate
CID 18790895
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
butyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 175248136
2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl acetate
CID 525183
2-(2-prop-2-enoxyethoxy)ethyl acetate
CID 525147
2-acetyloxyethyl acetate;hexane
CID 137406148

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-hex-1-en-3-yloxyethyl acetate?
The IUPAC name of acetaldehyde;2-hex-1-en-3-yloxyethyl acetate (CID 20565579) is acetaldehyde;2-hex-1-en-3-yloxyethyl acetate.
What is the SMILES notation for acetaldehyde;2-hex-1-en-3-yloxyethyl acetate?
The canonical SMILES for acetaldehyde;2-hex-1-en-3-yloxyethyl acetate is C=CC(CCC)OCCOC(C)=O.CC=O.
What is the InChIKey of acetaldehyde;2-hex-1-en-3-yloxyethyl acetate?
The InChIKey is ZJAHZSOVXDQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C2H4O/c1-4-6-10(5-2)13-8-7-12-9(3)11;1-2-3/h5,10H,2,4,6-8H2,1,3H3;2H,1H3.
What are the key properties of acetaldehyde;2-hex-1-en-3-yloxyethyl acetate?
acetaldehyde;2-hex-1-en-3-yloxyethyl acetate has a molecular weight of 230.30 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-hex-1-en-3-yloxyethyl acetate is sourced from PubChem (CID 20565579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).