but-2-enoic acid;pentan-3-one

C9H16O3 — CID 173308572

IUPACbut-2-enoic acid;pentan-3-one
SMILESCC=CC(=O)O.CCC(=O)CC
InChIInChI=1S/C5H10O.C4H6O2/c1-3-5(6)4-2;1-2-3-4(5)6/h3-4H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyTYZAOHCVUCPFIX-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.02
Rot. Bonds3

About but-2-enoic acid;pentan-3-one

but-2-enoic acid;pentan-3-one (PubChem CID 173308572) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is but-2-enoic acid;pentan-3-one.

Molecular Properties

Compound Namebut-2-enoic acid;pentan-3-one
PubChem CID173308572
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebut-2-enoic acid;pentan-3-one
SMILESCC=CC(=O)O.CCC(=O)CC
InChIInChI=1S/C5H10O.C4H6O2/c1-3-5(6)4-2;1-2-3-4(5)6/h3-4H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyTYZAOHCVUCPFIX-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

(E)-but-2-enoic acid
CID 637090
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
but-2-enoic acid;tetracosane
CID 159276528
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
hex-4-en-3-one;methane;pentan-3-one
CID 160932179
hydrogen peroxide;pentan-3-one
CID 18361632
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;pentan-2-one
CID 175320789
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
oct-6-ene-3,5-dione
CID 54438744

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;pentan-3-one?
The IUPAC name of but-2-enoic acid;pentan-3-one (CID 173308572) is but-2-enoic acid;pentan-3-one.
What is the SMILES notation for but-2-enoic acid;pentan-3-one?
The canonical SMILES for but-2-enoic acid;pentan-3-one is CC=CC(=O)O.CCC(=O)CC.
What is the InChIKey of but-2-enoic acid;pentan-3-one?
The InChIKey is TYZAOHCVUCPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H6O2/c1-3-5(6)4-2;1-2-3-4(5)6/h3-4H2,1-2H3;2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;pentan-3-one?
but-2-enoic acid;pentan-3-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 but-2-enoic acid;pentan-3-one is sourced from PubChem (CID 173308572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).