but-2-enoic acid;phosphane;hydrate

C4H11O3P — CID 161337391

IUPACbut-2-enoic acid;phosphane;hydrate
SMILESCC=CC(=O)O.O.P
InChIInChI=1S/C4H6O2.H2O.H3P/c1-2-3-4(5)6;;/h2-3H,1H3,(H,5,6);1H2;1H3
InChIKeyBIQAWFFJUBFCJV-UHFFFAOYSA-N
MW138.10 g/mol
LogP-0.12
Rot. Bonds1

About but-2-enoic acid;phosphane;hydrate

but-2-enoic acid;phosphane;hydrate (PubChem CID 161337391) has the molecular formula C4H11O3P and a molecular weight of 138.10 g/mol. Its IUPAC name is but-2-enoic acid;phosphane;hydrate.

Molecular Properties

Compound Namebut-2-enoic acid;phosphane;hydrate
PubChem CID161337391
Molecular FormulaC4H11O3P
Molecular Weight138.10 g/mol
Exact Mass138.04
IUPAC Namebut-2-enoic acid;phosphane;hydrate
SMILESCC=CC(=O)O.O.P
InChIInChI=1S/C4H6O2.H2O.H3P/c1-2-3-4(5)6;;/h2-3H,1H3,(H,5,6);1H2;1H3
InChIKeyBIQAWFFJUBFCJV-UHFFFAOYSA-N
XLogP-0.12
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473
but-2-enoic acid;pentan-3-one
CID 173308572
but-2-enoic acid;tetracosane
CID 159276528
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;phosphane;hydrate?
The IUPAC name of but-2-enoic acid;phosphane;hydrate (CID 161337391) is but-2-enoic acid;phosphane;hydrate.
What is the SMILES notation for but-2-enoic acid;phosphane;hydrate?
The canonical SMILES for but-2-enoic acid;phosphane;hydrate is CC=CC(=O)O.O.P.
What is the InChIKey of but-2-enoic acid;phosphane;hydrate?
The InChIKey is BIQAWFFJUBFCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.H2O.H3P/c1-2-3-4(5)6;;/h2-3H,1H3,(H,5,6);1H2;1H3.
What are the key properties of but-2-enoic acid;phosphane;hydrate?
but-2-enoic acid;phosphane;hydrate has a molecular weight of 138.10 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;phosphane;hydrate is sourced from PubChem (CID 161337391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).