7-oxooct-1-en-3-yl acetate

C10H16O3 — CID 134896988

IUPAC7-oxooct-1-en-3-yl acetate
SMILESC=CC(CCCC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O3/c1-4-10(13-9(3)12)7-5-6-8(2)11/h4,10H,1,5-7H2,2-3H3
InChIKeyKYYHSRKUKVXNBM-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds6

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

7-oxooct-1-en-3-yl acetate (PubChem CID 134896988) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 7-oxooct-1-en-3-yl acetate.

Molecular Properties

Compound Name7-oxooct-1-en-3-yl acetate
PubChem CID134896988
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name7-oxooct-1-en-3-yl acetate
SMILESC=CC(CCCC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O3/c1-4-10(13-9(3)12)7-5-6-8(2)11/h4,10H,1,5-7H2,2-3H3
InChIKeyKYYHSRKUKVXNBM-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxooct-1-en-3-yl acetate?
The IUPAC name of 7-oxooct-1-en-3-yl acetate (CID 134896988) is 7-oxooct-1-en-3-yl acetate.
What is the SMILES notation for 7-oxooct-1-en-3-yl acetate?
The canonical SMILES for 7-oxooct-1-en-3-yl acetate is C=CC(CCCC(C)=O)OC(C)=O.
What is the InChIKey of 7-oxooct-1-en-3-yl acetate?
The InChIKey is KYYHSRKUKVXNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-10(13-9(3)12)7-5-6-8(2)11/h4,10H,1,5-7H2,2-3H3.
What are the key properties of 7-oxooct-1-en-3-yl acetate?
7-oxooct-1-en-3-yl acetate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxooct-1-en-3-yl acetate is sourced from PubChem (CID 134896988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).