ethyl carbonofluoridate;bis(2-methylbutane)

C13H29FO2 — CID 90813116

IUPACethyl carbonofluoridate;bis(2-methylbutane)
SMILESCCC(C)C.CCC(C)C.CCOC(=O)F
InChIInChI=1S/2C5H12.C3H5FO2/c2*1-4-5(2)3;1-2-6-3(4)5/h2*5H,4H2,1-3H3;2H2,1H3
InChIKeySMEKIESTACOHBX-UHFFFAOYSA-N
MW236.37 g/mol
LogP5.22
Rot. Bonds3

About ethyl carbonofluoridate;bis(2-methylbutane)

ethyl carbonofluoridate;bis(2-methylbutane) (PubChem CID 90813116) has the molecular formula C13H29FO2 and a molecular weight of 236.37 g/mol. Its IUPAC name is ethyl carbonofluoridate;bis(2-methylbutane).

Molecular Properties

Compound Nameethyl carbonofluoridate;bis(2-methylbutane)
PubChem CID90813116
Molecular FormulaC13H29FO2
Molecular Weight236.37 g/mol
Exact Mass236.22
IUPAC Nameethyl carbonofluoridate;bis(2-methylbutane)
SMILESCCC(C)C.CCC(C)C.CCOC(=O)F
InChIInChI=1S/2C5H12.C3H5FO2/c2*1-4-5(2)3;1-2-6-3(4)5/h2*5H,4H2,1-3H3;2H2,1H3
InChIKeySMEKIESTACOHBX-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(carbonofluoridic acid);2-methylbutane
CID 175037504
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CID 118465559
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CID 139558654
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CID 55255239
ethane;ethyl 2-methylbutanoate
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CID 24806138
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ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
2-methylpentyl carbonofluoridate
CID 175528242

Frequently Asked Questions

What is the IUPAC name of ethyl carbonofluoridate;bis(2-methylbutane)?
The IUPAC name of ethyl carbonofluoridate;bis(2-methylbutane) (CID 90813116) is ethyl carbonofluoridate;bis(2-methylbutane).
What is the SMILES notation for ethyl carbonofluoridate;bis(2-methylbutane)?
The canonical SMILES for ethyl carbonofluoridate;bis(2-methylbutane) is CCC(C)C.CCC(C)C.CCOC(=O)F.
What is the InChIKey of ethyl carbonofluoridate;bis(2-methylbutane)?
The InChIKey is SMEKIESTACOHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12.C3H5FO2/c2*1-4-5(2)3;1-2-6-3(4)5/h2*5H,4H2,1-3H3;2H2,1H3.
What are the key properties of ethyl carbonofluoridate;bis(2-methylbutane)?
ethyl carbonofluoridate;bis(2-methylbutane) has a molecular weight of 236.37 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonofluoridate;bis(2-methylbutane) is sourced from PubChem (CID 90813116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).