(5-formyloxan-2-yl)methyl acetate

C9H14O4 — CID 123948440

IUPAC(5-formyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC(C=O)CO1
InChIInChI=1S/C9H14O4/c1-7(11)12-6-9-3-2-8(4-10)5-13-9/h4,8-9H,2-3,5-6H2,1H3
InChIKeyCPBFBHFOPDXRJL-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds3

About (5-formyloxan-2-yl)methyl acetate

(5-formyloxan-2-yl)methyl acetate (PubChem CID 123948440) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (5-formyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-formyloxan-2-yl)methyl acetate
PubChem CID123948440
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(5-formyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC(C=O)CO1
InChIInChI=1S/C9H14O4/c1-7(11)12-6-9-3-2-8(4-10)5-13-9/h4,8-9H,2-3,5-6H2,1H3
InChIKeyCPBFBHFOPDXRJL-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
CID 54401844
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
CID 69248072
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
cyclopropylmethyl acetate
CID 538333
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
oxiran-2-ylmethyl 3-acetyloxypropanoate
CID 21339917

Frequently Asked Questions

What is the IUPAC name of (5-formyloxan-2-yl)methyl acetate?
The IUPAC name of (5-formyloxan-2-yl)methyl acetate (CID 123948440) is (5-formyloxan-2-yl)methyl acetate.
What is the SMILES notation for (5-formyloxan-2-yl)methyl acetate?
The canonical SMILES for (5-formyloxan-2-yl)methyl acetate is CC(=O)OCC1CCC(C=O)CO1.
What is the InChIKey of (5-formyloxan-2-yl)methyl acetate?
The InChIKey is CPBFBHFOPDXRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(11)12-6-9-3-2-8(4-10)5-13-9/h4,8-9H,2-3,5-6H2,1H3.
What are the key properties of (5-formyloxan-2-yl)methyl acetate?
(5-formyloxan-2-yl)methyl acetate has a molecular weight of 186.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyloxan-2-yl)methyl acetate is sourced from PubChem (CID 123948440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).