1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one

C10H16O2 — CID 11229017

IUPAC1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one
SMILESC/C=C1\CO[C@H](C)[C@H]1CC(C)=O
InChIInChI=1S/C10H16O2/c1-4-9-6-12-8(3)10(9)5-7(2)11/h4,8,10H,5-6H2,1-3H3/b9-4+/t8-,10-/m1/s1
InChIKeyGWJINWXYCCAAFS-CXQRGBQISA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds2

About 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one

1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one (PubChem CID 11229017) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one
PubChem CID11229017
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one
SMILESC/C=C1\CO[C@H](C)[C@H]1CC(C)=O
InChIInChI=1S/C10H16O2/c1-4-9-6-12-8(3)10(9)5-7(2)11/h4,8,10H,5-6H2,1-3H3/b9-4+/t8-,10-/m1/s1
InChIKeyGWJINWXYCCAAFS-CXQRGBQISA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one?
The IUPAC name of 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one (CID 11229017) is 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one is C/C=C1\CO[C@H](C)[C@H]1CC(C)=O.
What is the InChIKey of 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one?
The InChIKey is GWJINWXYCCAAFS-CXQRGBQISA-N. The full InChI is InChI=1S/C10H16O2/c1-4-9-6-12-8(3)10(9)5-7(2)11/h4,8,10H,5-6H2,1-3H3/b9-4+/t8-,10-/m1/s1.
What are the key properties of 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one?
1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4Z)-4-ethylidene-2-methyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 11229017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).