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

C9H16O3 — CID 175320789

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

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

but-2-enoic acid;pentan-2-one (PubChem CID 175320789) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is but-2-enoic acid;pentan-2-one.

Molecular Properties

Compound Namebut-2-enoic acid;pentan-2-one
PubChem CID175320789
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebut-2-enoic acid;pentan-2-one
SMILESCC=CC(=O)O.CCCC(C)=O
InChIInChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;1-2-3-4(5)6/h3-4H2,1-2H3;2-3H,1H3,(H,5,6)
InChIKeyUSWUDZCTTFTDKX-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

but-2-enoic acid;tetracosane
CID 159276528
(E)-but-2-enoic acid
CID 637090
palladium;pentan-2-one
CID 174766041
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
pentan-2-one;zinc
CID 88629307
but-2-enoic acid;pentan-3-one
CID 173308572
acetic acid;(E)-hex-2-ene
CID 174958018
pentan-2-one;propanoic acid
CID 162011313
but-2-enoic acid;phosphane;hydrate
CID 161337391
butane-2,3-dione;pentan-2-one
CID 160941626
CID 171375174
CID 171375174

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;pentan-2-one?
The IUPAC name of but-2-enoic acid;pentan-2-one (CID 175320789) is but-2-enoic acid;pentan-2-one.
What is the SMILES notation for but-2-enoic acid;pentan-2-one?
The canonical SMILES for but-2-enoic acid;pentan-2-one is CC=CC(=O)O.CCCC(C)=O.
What is the InChIKey of but-2-enoic acid;pentan-2-one?
The InChIKey is USWUDZCTTFTDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H6O2/c1-3-4-5(2)6;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-2-one?
but-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 but-2-enoic acid;pentan-2-one is sourced from PubChem (CID 175320789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).