(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one

C12H18O2 — CID 102379185

IUPAC(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
SMILESC=C[C@@H]1COC(=O)/C1=C\CCCCC
InChIInChI=1S/C12H18O2/c1-3-5-6-7-8-11-10(4-2)9-14-12(11)13/h4,8,10H,2-3,5-7,9H2,1H3/b11-8-/t10-/m1/s1
InChIKeyWIKNBJGBCPZIHJ-UBYNWHESSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds5

About (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one

(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one (PubChem CID 102379185) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one.

Molecular Properties

Compound Name(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
PubChem CID102379185
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
SMILESC=C[C@@H]1COC(=O)/C1=C\CCCCC
InChIInChI=1S/C12H18O2/c1-3-5-6-7-8-11-10(4-2)9-14-12(11)13/h4,8,10H,2-3,5-7,9H2,1H3/b11-8-/t10-/m1/s1
InChIKeyWIKNBJGBCPZIHJ-UBYNWHESSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one?
The IUPAC name of (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one (CID 102379185) is (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one.
What is the SMILES notation for (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one?
The canonical SMILES for (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one is C=C[C@@H]1COC(=O)/C1=C\CCCCC.
What is the InChIKey of (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one?
The InChIKey is WIKNBJGBCPZIHJ-UBYNWHESSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-6-7-8-11-10(4-2)9-14-12(11)13/h4,8,10H,2-3,5-7,9H2,1H3/b11-8-/t10-/m1/s1.
What are the key properties of (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one?
(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one is sourced from PubChem (CID 102379185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).