2,3-dihydrooxepin-4-ylmethyl acetate

C9H12O3 — CID 91287955

IUPAC2,3-dihydrooxepin-4-ylmethyl acetate
SMILESCC(=O)OCC1=CC=COCC1
InChIInChI=1S/C9H12O3/c1-8(10)12-7-9-3-2-5-11-6-4-9/h2-3,5H,4,6-7H2,1H3
InChIKeyWAEOQFJUNNDACR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds2

About 2,3-dihydrooxepin-4-ylmethyl acetate

2,3-dihydrooxepin-4-ylmethyl acetate (PubChem CID 91287955) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,3-dihydrooxepin-4-ylmethyl acetate.

Molecular Properties

Compound Name2,3-dihydrooxepin-4-ylmethyl acetate
PubChem CID91287955
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,3-dihydrooxepin-4-ylmethyl acetate
SMILESCC(=O)OCC1=CC=COCC1
InChIInChI=1S/C9H12O3/c1-8(10)12-7-9-3-2-5-11-6-4-9/h2-3,5H,4,6-7H2,1H3
InChIKeyWAEOQFJUNNDACR-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperitanate
CID 54275943
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
2,6-Dimethylocta-2,5,7-trien-1-yl acetate
CID 54275945
ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate
CID 11075797
[(2E,4E)-4-methylhexa-2,4-dienyl] acetate
CID 12178567
8-Ocimenyl acetate, (3E,6Z)-
CID 19352238
8-Ocimenyl acetate, (3Z,6Z)-
CID 54275944
(3-Methyl-2-prop-1-en-2-ylbut-2-enyl) acetate
CID 11105749
[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate
CID 102129899
(7-Methylcyclohepta-1,3,6-trien-1-yl) acetate
CID 134860120
methyl (E)-3-(oxepin-4-yl)prop-2-enoate
CID 134915273
ethyl (3E)-4,5-bis(acetyloxymethyl)hexa-3,5-dienoate
CID 134980067

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrooxepin-4-ylmethyl acetate?
The IUPAC name of 2,3-dihydrooxepin-4-ylmethyl acetate (CID 91287955) is 2,3-dihydrooxepin-4-ylmethyl acetate.
What is the SMILES notation for 2,3-dihydrooxepin-4-ylmethyl acetate?
The canonical SMILES for 2,3-dihydrooxepin-4-ylmethyl acetate is CC(=O)OCC1=CC=COCC1.
What is the InChIKey of 2,3-dihydrooxepin-4-ylmethyl acetate?
The InChIKey is WAEOQFJUNNDACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-8(10)12-7-9-3-2-5-11-6-4-9/h2-3,5H,4,6-7H2,1H3.
What are the key properties of 2,3-dihydrooxepin-4-ylmethyl acetate?
2,3-dihydrooxepin-4-ylmethyl acetate has a molecular weight of 168.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrooxepin-4-ylmethyl acetate is sourced from PubChem (CID 91287955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).