7-oxohept-1-en-3-yl acetate

C9H14O3 — CID 11052076

IUPAC7-oxohept-1-en-3-yl acetate
SMILESC=CC(CCCC=O)OC(C)=O
InChIInChI=1S/C9H14O3/c1-3-9(12-8(2)11)6-4-5-7-10/h3,7,9H,1,4-6H2,2H3
InChIKeyJJDBVEBTZOLLIY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About 7-oxohept-1-en-3-yl acetate

7-oxohept-1-en-3-yl acetate (PubChem CID 11052076) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-oxohept-1-en-3-yl acetate.

Molecular Properties

Compound Name7-oxohept-1-en-3-yl acetate
PubChem CID11052076
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name7-oxohept-1-en-3-yl acetate
SMILESC=CC(CCCC=O)OC(C)=O
InChIInChI=1S/C9H14O3/c1-3-9(12-8(2)11)6-4-5-7-10/h3,7,9H,1,4-6H2,2H3
InChIKeyJJDBVEBTZOLLIY-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
6-iodohex-1-en-3-yl acetate
CID 10858470
undec-1-en-3-yl acetate
CID 3023472
3-acetyloxypent-4-enyl acetate
CID 12815001
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
CID 134963865
1-chlorobut-3-en-2-yl acetate
CID 12671643
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521
1-acetyloxyhex-5-enyl acetate
CID 15000176
3-acetyloxypent-4-enoic acid
CID 72978320
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999

Frequently Asked Questions

What is the IUPAC name of 7-oxohept-1-en-3-yl acetate?
The IUPAC name of 7-oxohept-1-en-3-yl acetate (CID 11052076) is 7-oxohept-1-en-3-yl acetate.
What is the SMILES notation for 7-oxohept-1-en-3-yl acetate?
The canonical SMILES for 7-oxohept-1-en-3-yl acetate is C=CC(CCCC=O)OC(C)=O.
What is the InChIKey of 7-oxohept-1-en-3-yl acetate?
The InChIKey is JJDBVEBTZOLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9(12-8(2)11)6-4-5-7-10/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 7-oxohept-1-en-3-yl acetate?
7-oxohept-1-en-3-yl acetate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxohept-1-en-3-yl acetate is sourced from PubChem (CID 11052076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).