(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one

C8H15O5P — CID 134922864

IUPAC(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
SMILESCCOP(=O)(OCC)/C(=C\O)C(C)=O
InChIInChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)8(6-9)7(3)10/h6,9H,4-5H2,1-3H3/b8-6-
InChIKeyAPPWXHIBOXTBAT-VURMDHGXSA-N
MW222.18 g/mol
LogP2.24
Rot. Bonds6

About (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one

(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one (PubChem CID 134922864) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
PubChem CID134922864
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
SMILESCCOP(=O)(OCC)/C(=C\O)C(C)=O
InChIInChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)8(6-9)7(3)10/h6,9H,4-5H2,1-3H3/b8-6-
InChIKeyAPPWXHIBOXTBAT-VURMDHGXSA-N
XLogP2.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-4-diethoxyphosphorylpent-3-en-2-one
CID 12505979
(4E)-4-diethoxyphosphoryl-3-methoxy-2-methylhexa-2,4-diene
CID 12890474
bis(diethoxyphosphoryl)methanimine
CID 87803281
(3E)-3-diethoxyphosphoryl-4-methylhexa-1,3-diene
CID 134988838
(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
diethyl (Z)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
CID 23415642
(E)-4-diethoxyphosphorylpent-3-enoate
CID 23615139
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
acetic acid;triethyl phosphate
CID 161446956
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
(Z)-1-chloro-2-diethoxyphosphoryl-1-ethoxyprop-1-ene
CID 23272868
diethoxyphosphorylcarbonyl(trihydroxy)phosphanium
CID 57080631

Frequently Asked Questions

What is the IUPAC name of (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one (CID 134922864) is (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one is CCOP(=O)(OCC)/C(=C\O)C(C)=O.
What is the InChIKey of (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one?
The InChIKey is APPWXHIBOXTBAT-VURMDHGXSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-12-14(11,13-5-2)8(6-9)7(3)10/h6,9H,4-5H2,1-3H3/b8-6-.
What are the key properties of (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one?
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one has a molecular weight of 222.18 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 134922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).