[(E)-pent-2-en-2-yl] acetate

C7H12O2 — CID 12958660

IUPAC[(E)-pent-2-en-2-yl] acetate
SMILESCC/C=C(\C)OC(C)=O
InChIInChI=1S/C7H12O2/c1-4-5-6(2)9-7(3)8/h5H,4H2,1-3H3/b6-5+
InChIKeyDXJINJKWFDGAAX-AATRIKPKSA-N
MW128.17 g/mol
LogP1.86
Rot. Bonds2

About [(E)-pent-2-en-2-yl] acetate

[(E)-pent-2-en-2-yl] acetate (PubChem CID 12958660) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is [(E)-pent-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-pent-2-en-2-yl] acetate
PubChem CID12958660
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name[(E)-pent-2-en-2-yl] acetate
SMILESCC/C=C(\C)OC(C)=O
InChIInChI=1S/C7H12O2/c1-4-5-6(2)9-7(3)8/h5H,4H2,1-3H3/b6-5+
InChIKeyDXJINJKWFDGAAX-AATRIKPKSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425
1-acetyloxybut-1-enyl acetate
CID 18688720
pent-2-en-2-yl formate
CID 54239805
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate
CID 134995813
acetyl pent-2-enoate
CID 139664955
[(E)-1-methoxyprop-1-en-2-yl] acetate
CID 15038734
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
(E)-2-[(2-methylpropan-2-yl)oxy]pent-2-ene
CID 143560421
(Z)-2-propan-2-yloxypent-2-ene
CID 145137792
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
acetyl propanoate;cobalt
CID 88660334

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-2-en-2-yl] acetate?
The IUPAC name of [(E)-pent-2-en-2-yl] acetate (CID 12958660) is [(E)-pent-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-pent-2-en-2-yl] acetate?
The canonical SMILES for [(E)-pent-2-en-2-yl] acetate is CC/C=C(\C)OC(C)=O.
What is the InChIKey of [(E)-pent-2-en-2-yl] acetate?
The InChIKey is DXJINJKWFDGAAX-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5-6(2)9-7(3)8/h5H,4H2,1-3H3/b6-5+.
What are the key properties of [(E)-pent-2-en-2-yl] acetate?
[(E)-pent-2-en-2-yl] acetate has a molecular weight of 128.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-2-en-2-yl] acetate is sourced from PubChem (CID 12958660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).