3-formyloxybut-3-en-2-yl formate

C6H8O4 — CID 19350192

IUPAC3-formyloxybut-3-en-2-yl formate
SMILESC=C(OC=O)C(C)OC=O
InChIInChI=1S/C6H8O4/c1-5(9-3-7)6(2)10-4-8/h3-4,6H,1H2,2H3
InChIKeyQQYZZRKWUHTRPN-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.23
Rot. Bonds5

About 3-formyloxybut-3-en-2-yl formate

3-formyloxybut-3-en-2-yl formate (PubChem CID 19350192) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-formyloxybut-3-en-2-yl formate.

Molecular Properties

Compound Name3-formyloxybut-3-en-2-yl formate
PubChem CID19350192
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-formyloxybut-3-en-2-yl formate
SMILESC=C(OC=O)C(C)OC=O
InChIInChI=1S/C6H8O4/c1-5(9-3-7)6(2)10-4-8/h3-4,6H,1H2,2H3
InChIKeyQQYZZRKWUHTRPN-UHFFFAOYSA-N
XLogP0.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(methylamino)-1-oxopropan-2-yl] formate
CID 89053877
(1-chloro-1-oxopropan-2-yl) formate
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1-hydroxypropan-2-yl formate
CID 22152793
4-formyloxypentan-2-yl formate
CID 123880614
propan-2-yl formate;dihydrochloride
CID 141306590
[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate
CID 169178623
[(2R)-1,1,1-trifluoropropan-2-yl] formate
CID 87244754
1-iodoethyl formate
CID 54523341
2-methylidene-3-trimethylsilyloxybutanal
CID 130025927
2-methylpropoxycarbonyl formate
CID 20708629
sodium;formyl (2S)-2-amino-3-methylbutanoate;hydride
CID 174873015
1-formyloxyethylphosphonic acid
CID 174693537

Frequently Asked Questions

What is the IUPAC name of 3-formyloxybut-3-en-2-yl formate?
The IUPAC name of 3-formyloxybut-3-en-2-yl formate (CID 19350192) is 3-formyloxybut-3-en-2-yl formate.
What is the SMILES notation for 3-formyloxybut-3-en-2-yl formate?
The canonical SMILES for 3-formyloxybut-3-en-2-yl formate is C=C(OC=O)C(C)OC=O.
What is the InChIKey of 3-formyloxybut-3-en-2-yl formate?
The InChIKey is QQYZZRKWUHTRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-5(9-3-7)6(2)10-4-8/h3-4,6H,1H2,2H3.
What are the key properties of 3-formyloxybut-3-en-2-yl formate?
3-formyloxybut-3-en-2-yl formate has a molecular weight of 144.13 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxybut-3-en-2-yl formate is sourced from PubChem (CID 19350192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).