(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one

C10H12O2 — CID 135061215

IUPAC(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
SMILESCC#CCC1C/C(=C/C)OC1=O
InChIInChI=1S/C10H12O2/c1-3-5-6-8-7-9(4-2)12-10(8)11/h4,8H,6-7H2,1-2H3/b9-4-
InChIKeyVFIWNLMFHQNPGP-WTKPLQERSA-N
MW164.20 g/mol
LogP1.87
Rot. Bonds1

About (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one

(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one (PubChem CID 135061215) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one.

Molecular Properties

Compound Name(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
PubChem CID135061215
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
SMILESCC#CCC1C/C(=C/C)OC1=O
InChIInChI=1S/C10H12O2/c1-3-5-6-8-7-9(4-2)12-10(8)11/h4,8H,6-7H2,1-2H3/b9-4-
InChIKeyVFIWNLMFHQNPGP-WTKPLQERSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
The IUPAC name of (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one (CID 135061215) is (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one.
What is the SMILES notation for (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
The canonical SMILES for (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one is CC#CCC1C/C(=C/C)OC1=O.
What is the InChIKey of (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
The InChIKey is VFIWNLMFHQNPGP-WTKPLQERSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-5-6-8-7-9(4-2)12-10(8)11/h4,8H,6-7H2,1-2H3/b9-4-.
What are the key properties of (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one is sourced from PubChem (CID 135061215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).