1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate

C9H11FO4 — CID 155053306

IUPAC1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate
SMILESC=C(F)C(=C)COC(=O)C(=O)OCC
InChIInChI=1S/C9H11FO4/c1-4-13-8(11)9(12)14-5-6(2)7(3)10/h2-5H2,1H3
InChIKeyAYHXHGZUSPBPAG-UHFFFAOYSA-N
MW202.18 g/mol
LogP1.13
Rot. Bonds4

About 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate

1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate (PubChem CID 155053306) has the molecular formula C9H11FO4 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate
PubChem CID155053306
Molecular FormulaC9H11FO4
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate
SMILESC=C(F)C(=C)COC(=O)C(=O)OCC
InChIInChI=1S/C9H11FO4/c1-4-13-8(11)9(12)14-5-6(2)7(3)10/h2-5H2,1H3
InChIKeyAYHXHGZUSPBPAG-UHFFFAOYSA-N
XLogP1.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175995571
CID 175995571
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
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ethyl 2-(methoxymethyl)prop-2-enoate
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ethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506184
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
CID 175431630
ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
sodium ethyl 2-methylprop-2-enoate
CID 23346885

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate (CID 155053306) is 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate is C=C(F)C(=C)COC(=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate?
The InChIKey is AYHXHGZUSPBPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4/c1-4-13-8(11)9(12)14-5-6(2)7(3)10/h2-5H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate?
1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate has a molecular weight of 202.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate is sourced from PubChem (CID 155053306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).