2-methylprop-2-enoic acid;pentan-2-one

C9H16O3 — CID 159816457

IUPAC2-methylprop-2-enoic acid;pentan-2-one
SMILESC=C(C)C(=O)O.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-3(2)4(5)6/h3-4H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyNLRHMUWNUGDNDI-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.02
Rot. Bonds3

About 2-methylprop-2-enoic acid;pentan-2-one

2-methylprop-2-enoic acid;pentan-2-one (PubChem CID 159816457) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;pentan-2-one.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;pentan-2-one
PubChem CID159816457
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methylprop-2-enoic acid;pentan-2-one
SMILESC=C(C)C(=O)O.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-3(2)4(5)6/h3-4H2,1-2H3;1H2,2H3,(H,5,6)
InChIKeyNLRHMUWNUGDNDI-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-one;2-methylprop-2-enoic acid
CID 18674562
palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
pentan-2-one;propanoic acid
CID 162011313
CID 173413432
CID 173413432
CID 171375174
CID 171375174
CID 158726547
CID 158726547
butane-2,3-dione;pentan-2-one
CID 160941626
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
2-methylprop-2-enoic acid;octacosane
CID 158715869
amino butanoate;2-methylprop-2-enoic acid
CID 174862062
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;pentan-2-one?
The IUPAC name of 2-methylprop-2-enoic acid;pentan-2-one (CID 159816457) is 2-methylprop-2-enoic acid;pentan-2-one.
What is the SMILES notation for 2-methylprop-2-enoic acid;pentan-2-one?
The canonical SMILES for 2-methylprop-2-enoic acid;pentan-2-one is C=C(C)C(=O)O.CCCC(C)=O.
What is the InChIKey of 2-methylprop-2-enoic acid;pentan-2-one?
The InChIKey is NLRHMUWNUGDNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-3(2)4(5)6/h3-4H2,1-2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;pentan-2-one?
2-methylprop-2-enoic acid;pentan-2-one has a molecular weight of 172.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;pentan-2-one is sourced from PubChem (CID 159816457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).