[(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol

C10H18O5 — CID 143998136

IUPAC[(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol
SMILESCC(=O)O/C=C1\CCCO1.CC(C)(O)O
InChIInChI=1S/C7H10O3.C3H8O2/c1-6(8)10-5-7-3-2-4-9-7;1-3(2,4)5/h5H,2-4H2,1H3;4-5H,1-2H3/b7-5+;
InChIKeyVKJSHIXQPBAXGE-GZOLSCHFSA-N
MW218.25 g/mol
LogP0.91
Rot. Bonds1

About [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol

[(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol (PubChem CID 143998136) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol.

Molecular Properties

Compound Name[(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol
PubChem CID143998136
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name[(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol
SMILESCC(=O)O/C=C1\CCCO1.CC(C)(O)O
InChIInChI=1S/C7H10O3.C3H8O2/c1-6(8)10-5-7-3-2-4-9-7;1-3(2,4)5/h5H,2-4H2,1H3;4-5H,1-2H3/b7-5+;
InChIKeyVKJSHIXQPBAXGE-GZOLSCHFSA-N
XLogP0.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate
CID 101424507
methyl (2Z)-2-(oxepan-2-ylidene)acetate
CID 13430116
dihydroxy-[hydroxy(methoxy)phosphoryl]oxy-[(E)-oxolan-2-ylidenemethoxy]phosphanium
CID 166727995
[(Z)-(2-oxocycloheptylidene)methyl] acetate
CID 11355865
(1E)-1-(oxolan-2-ylidene)hexan-2-one
CID 10855887
(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium
CID 56989826
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
but-1-enyl acetate;hydrofluoride
CID 172761898
ethane;(2E)-2-[(Z)-2-propan-2-ylbut-2-enylidene]oxolane
CID 169193248
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466

Frequently Asked Questions

What is the IUPAC name of [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol?
The IUPAC name of [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol (CID 143998136) is [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol.
What is the SMILES notation for [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol?
The canonical SMILES for [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol is CC(=O)O/C=C1\CCCO1.CC(C)(O)O.
What is the InChIKey of [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol?
The InChIKey is VKJSHIXQPBAXGE-GZOLSCHFSA-N. The full InChI is InChI=1S/C7H10O3.C3H8O2/c1-6(8)10-5-7-3-2-4-9-7;1-3(2,4)5/h5H,2-4H2,1H3;4-5H,1-2H3/b7-5+;.
What are the key properties of [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol?
[(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol has a molecular weight of 218.25 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oxolan-2-ylidenemethyl] acetate;propane-2,2-diol is sourced from PubChem (CID 143998136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).