[(Z)-hex-3-enyl] 2-ethylbutanoate

C12H22O2 — CID 20836301

IUPAC[(Z)-hex-3-enyl] 2-ethylbutanoate
SMILESCC/C=C\CCOC(=O)C(CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-10-14-12(13)11(5-2)6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
InChIKeyLFDWLVXNYKQQBT-FPLPWBNLSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About [(Z)-hex-3-enyl] 2-ethylbutanoate

[(Z)-hex-3-enyl] 2-ethylbutanoate (PubChem CID 20836301) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] 2-ethylbutanoate
PubChem CID20836301
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(Z)-hex-3-enyl] 2-ethylbutanoate
SMILESCC/C=C\CCOC(=O)C(CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-10-14-12(13)11(5-2)6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
InChIKeyLFDWLVXNYKQQBT-FPLPWBNLSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] 2-ethylbutanoate?
The IUPAC name of [(Z)-hex-3-enyl] 2-ethylbutanoate (CID 20836301) is [(Z)-hex-3-enyl] 2-ethylbutanoate.
What is the SMILES notation for [(Z)-hex-3-enyl] 2-ethylbutanoate?
The canonical SMILES for [(Z)-hex-3-enyl] 2-ethylbutanoate is CC/C=C\CCOC(=O)C(CC)CC.
What is the InChIKey of [(Z)-hex-3-enyl] 2-ethylbutanoate?
The InChIKey is LFDWLVXNYKQQBT-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-9-10-14-12(13)11(5-2)6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-.
What are the key properties of [(Z)-hex-3-enyl] 2-ethylbutanoate?
[(Z)-hex-3-enyl] 2-ethylbutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] 2-ethylbutanoate is sourced from PubChem (CID 20836301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).