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

C10H12O2 — CID 125477495

IUPAC(3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
SMILESCC#CC[C@@H]1C/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-/t8-/m1/s1
InChIKeyVFIWNLMFHQNPGP-HMXLAXJASA-N
MW164.20 g/mol
LogP1.87
Rot. Bonds1

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

(3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one (PubChem CID 125477495) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one.

Molecular Properties

Compound Name(3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
PubChem CID125477495
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
SMILESCC#CC[C@@H]1C/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-/t8-/m1/s1
InChIKeyVFIWNLMFHQNPGP-HMXLAXJASA-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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Related Compounds

(5E)-3,4-dimethyl-5-pentylidene-oxolan-2-one
CID 9855656
5-Methylidene-3-prop-2-ynyloxolan-2-one
CID 10866389
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-methylideneoxolan-2-one
CID 134900633
(5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one
CID 135061215
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methylideneoxolan-2-one
CID 10955502
(4-Methyl-3-oxocyclopenten-1-yl) acetate
CID 20149048
(5E)-3-propan-2-yl-5-prop-2-ynylideneoxolan-2-one
CID 45096241
3-Propan-2-yl-5-prop-2-ynylideneoxolan-2-one
CID 54054426
5-Ethylidene-3-methyloxolan-2-one
CID 54460905
3,4-Dimethyl-5-pentylideneoxolan-2-one
CID 68491330
5-(Hept-2-YN-1-ylidene)oxolan-2-one
CID 71344278
5-Hexylidene-4-methyloxolan-2-one
CID 85720587

Frequently Asked Questions

What is the IUPAC name of (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
The IUPAC name of (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one (CID 125477495) is (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one.
What is the SMILES notation for (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
The canonical SMILES for (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one is CC#CC[C@@H]1C/C(=C/C)OC1=O.
What is the InChIKey of (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
The InChIKey is VFIWNLMFHQNPGP-HMXLAXJASA-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-/t8-/m1/s1.
What are the key properties of (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one?
(3R,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 (3R,5Z)-3-but-2-ynyl-5-ethylideneoxolan-2-one is sourced from PubChem (CID 125477495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).