2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate

C14H24O5 — CID 159725967

IUPAC2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate
SMILESC=CC(CC)OC(C)=O.CCC(OC(C)=O)C(C)=O
InChIInChI=1S/C7H12O3.C7H12O2/c1-4-7(5(2)8)10-6(3)9;1-4-7(5-2)9-6(3)8/h7H,4H2,1-3H3;4,7H,1,5H2,2-3H3
InChIKeyNAQDHMMHYPCFIT-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.43
Rot. Bonds6

About 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate

2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate (PubChem CID 159725967) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate.

Molecular Properties

Compound Name2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate
PubChem CID159725967
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate
SMILESC=CC(CC)OC(C)=O.CCC(OC(C)=O)C(C)=O
InChIInChI=1S/C7H12O3.C7H12O2/c1-4-7(5(2)8)10-6(3)9;1-4-7(5-2)9-6(3)8/h7H,4H2,1-3H3;4,7H,1,5H2,2-3H3
InChIKeyNAQDHMMHYPCFIT-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.43
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

[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate
CID 23649584
Ethyl 2-prop-2-enoxypent-4-enoate
CID 134979680
Propan-2-yl 2-oxopent-4-enoate
CID 18370747
5-Oxohex-1-en-3-yl 3-methoxybutanoate
CID 20594474
2-Oxohex-5-en-3-yl 2-methoxypropanoate
CID 57754226
2-Oxohex-5-en-3-yl 2-methoxyacetate
CID 57754251
2-Oxohex-5-en-3-yl 2-(2-methoxyacetyl)oxypropanoate
CID 58035922
CID 59070976
CID 59070976
2-Oxohex-5-en-3-yl acetate
CID 85967991
Prop-2-enyl 2-oxohex-5-enoate
CID 86025780
Prop-2-enyl 2-oxopent-4-enoate
CID 87271748
4-Oxohex-1-en-3-yl prop-2-enoate
CID 87847720

Frequently Asked Questions

What is the IUPAC name of 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate?
The IUPAC name of 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate (CID 159725967) is 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate.
What is the SMILES notation for 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate?
The canonical SMILES for 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate is C=CC(CC)OC(C)=O.CCC(OC(C)=O)C(C)=O.
What is the InChIKey of 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate?
The InChIKey is NAQDHMMHYPCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C7H12O2/c1-4-7(5(2)8)10-6(3)9;1-4-7(5-2)9-6(3)8/h7H,4H2,1-3H3;4,7H,1,5H2,2-3H3.
What are the key properties of 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate?
2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate has a molecular weight of 272.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentan-3-yl acetate;pent-1-en-3-yl acetate is sourced from PubChem (CID 159725967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).