[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate

C11H18O3 — CID 23649584

IUPAC[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate
SMILESCCCC/C=C/[C@H](C)OC(=O)C(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-8-9(2)14-11(13)10(3)12/h7-9H,4-6H2,1-3H3/b8-7+/t9-/m0/s1
InChIKeyUUZYSECNVWLSHR-FLOXNTQESA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds6

About [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate

[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate (PubChem CID 23649584) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate.

Molecular Properties

Compound Name[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate
PubChem CID23649584
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate
SMILESCCCC/C=C/[C@H](C)OC(=O)C(C)=O
InChIInChI=1S/C11H18O3/c1-4-5-6-7-8-9(2)14-11(13)10(3)12/h7-9H,4-6H2,1-3H3/b8-7+/t9-/m0/s1
InChIKeyUUZYSECNVWLSHR-FLOXNTQESA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl propionate, (2E)-
CID 5352463
2-Heptenyl acetate, (2E)-
CID 5363203
2,7-Octadien-1-ol, acetate
CID 5363376
Hept-2-EN-1-YL acetate
CID 85649
(Z)-2-Heptenyl acetate
CID 12794028
1,5-Undecadien-4-ol, 4-acetate
CID 115849
(Z)-2-Hexenyl propanoate
CID 5352468
[(E)-hex-4-en-3-yl] acetate
CID 12015313
(2R)-2-[(Z)-hept-1-enyl]-2,5-dihydropyran-6-one
CID 76309897
(7Z,10Z,12S)-12-[(Z)-hept-4-enoyl]-1-oxacyclododeca-7,10-dien-2-one
CID 162987579
2,7-Octadien-1-ol, 1-acetate
CID 19013
Hex-2-enyl propanoate
CID 40749

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate?
The IUPAC name of [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate (CID 23649584) is [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate.
What is the SMILES notation for [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate?
The canonical SMILES for [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate is CCCC/C=C/[C@H](C)OC(=O)C(C)=O.
What is the InChIKey of [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate?
The InChIKey is UUZYSECNVWLSHR-FLOXNTQESA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-7-8-9(2)14-11(13)10(3)12/h7-9H,4-6H2,1-3H3/b8-7+/t9-/m0/s1.
What are the key properties of [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate?
[(E,2S)-oct-3-en-2-yl] 2-oxopropanoate has a molecular weight of 198.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-oct-3-en-2-yl] 2-oxopropanoate is sourced from PubChem (CID 23649584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).