carbonic acid;2-methylidenebutanoic acid;hydrofluoride

C6H11FO5 — CID 87502083

IUPACcarbonic acid;2-methylidenebutanoic acid;hydrofluoride
SMILESC=C(CC)C(=O)O.F.O=C(O)O
InChIInChI=1S/C5H8O2.CH2O3.FH/c1-3-4(2)5(6)7;2-1(3)4;/h2-3H2,1H3,(H,6,7);(H2,2,3,4);1H
InChIKeyXKYOIBDQOIOWHH-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.41
Rot. Bonds2

About carbonic acid;2-methylidenebutanoic acid;hydrofluoride

carbonic acid;2-methylidenebutanoic acid;hydrofluoride (PubChem CID 87502083) has the molecular formula C6H11FO5 and a molecular weight of 182.15 g/mol. Its IUPAC name is carbonic acid;2-methylidenebutanoic acid;hydrofluoride.

Molecular Properties

Compound Namecarbonic acid;2-methylidenebutanoic acid;hydrofluoride
PubChem CID87502083
Molecular FormulaC6H11FO5
Molecular Weight182.15 g/mol
Exact Mass182.06
IUPAC Namecarbonic acid;2-methylidenebutanoic acid;hydrofluoride
SMILESC=C(CC)C(=O)O.F.O=C(O)O
InChIInChI=1S/C5H8O2.CH2O3.FH/c1-3-4(2)5(6)7;2-1(3)4;/h2-3H2,1H3,(H,6,7);(H2,2,3,4);1H
InChIKeyXKYOIBDQOIOWHH-UHFFFAOYSA-N
XLogP1.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;2-methylidenebutanoic acid
CID 174729708
(2H)chlorane;2-methylidenebutanoic acid
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CID 88685460
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
CID 173194624
furan-2,5-dione;2-methylidenebutanoic acid
CID 87835686
2-methylidenebutanoic acid;phenol;hydrate
CID 158804771
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenebutanoic acid
CID 173207382
2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
CID 175091133
2-methylidenebutanoate;2-methylprop-2-enoic acid
CID 22645756
propane;2-(sulfanylmethyl)prop-2-enoic acid
CID 88805999
2-methylidenepentanoic acid;hydrate
CID 88770361

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-methylidenebutanoic acid;hydrofluoride?
The IUPAC name of carbonic acid;2-methylidenebutanoic acid;hydrofluoride (CID 87502083) is carbonic acid;2-methylidenebutanoic acid;hydrofluoride.
What is the SMILES notation for carbonic acid;2-methylidenebutanoic acid;hydrofluoride?
The canonical SMILES for carbonic acid;2-methylidenebutanoic acid;hydrofluoride is C=C(CC)C(=O)O.F.O=C(O)O.
What is the InChIKey of carbonic acid;2-methylidenebutanoic acid;hydrofluoride?
The InChIKey is XKYOIBDQOIOWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.CH2O3.FH/c1-3-4(2)5(6)7;2-1(3)4;/h2-3H2,1H3,(H,6,7);(H2,2,3,4);1H.
What are the key properties of carbonic acid;2-methylidenebutanoic acid;hydrofluoride?
carbonic acid;2-methylidenebutanoic acid;hydrofluoride has a molecular weight of 182.15 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-methylidenebutanoic acid;hydrofluoride is sourced from PubChem (CID 87502083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).