propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate

C9H14O3 — CID 11693967

IUPACpropan-2-yl (2E)-2-(oxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C=C1\CCCO1
InChIInChI=1S/C9H14O3/c1-7(2)12-9(10)6-8-4-3-5-11-8/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyZKYQOUXGQDLJMC-SOFGYWHQSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds2

About propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate

propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate (PubChem CID 11693967) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-(oxolan-2-ylidene)acetate
PubChem CID11693967
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropan-2-yl (2E)-2-(oxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C=C1\CCCO1
InChIInChI=1S/C9H14O3/c1-7(2)12-9(10)6-8-4-3-5-11-8/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyZKYQOUXGQDLJMC-SOFGYWHQSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2(5H)-furanone
CID 16997
5,6-Dihydro-4-methoxy-6-methyl-2H-pyran-2-one
CID 229844
5-Propylfuran-2(5H)-one
CID 93769
(R)-(-)-2-Hexen-4-olid
CID 11137122
2H-Pyran-2-one, 4-methoxy-6-propyl-
CID 11286684
(S)-5-Ethylfuran-2(5H)-one
CID 10877078
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
2,6Z-Nonadien-4-olide
CID 56936041
Ethyl E-(dihydrofuran-2-ylidene)acetate
CID 11084120
methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
CID 11543319
2-but-3-enyl-2H-furan-5-one
CID 12066113

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate?
The IUPAC name of propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate (CID 11693967) is propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate.
What is the SMILES notation for propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate?
The canonical SMILES for propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate is CC(C)OC(=O)/C=C1\CCCO1.
What is the InChIKey of propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate?
The InChIKey is ZKYQOUXGQDLJMC-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)12-9(10)6-8-4-3-5-11-8/h6-7H,3-5H2,1-2H3/b8-6+.
What are the key properties of propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate?
propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate is sourced from PubChem (CID 11693967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).