(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol

C8H16ClO4P — CID 13428118

IUPAC(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol
SMILESCC(C)OP(=O)(OC(C)C)/C(Cl)=C/O
InChIInChI=1S/C8H16ClO4P/c1-6(2)12-14(11,8(9)5-10)13-7(3)4/h5-7,10H,1-4H3/b8-5+
InChIKeyVXGIJDGJSWUROT-VMPITWQZSA-N
MW242.64 g/mol
LogP3.63
Rot. Bonds5

About (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol

(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol (PubChem CID 13428118) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol.

Molecular Properties

Compound Name(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol
PubChem CID13428118
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol
SMILESCC(C)OP(=O)(OC(C)C)/C(Cl)=C/O
InChIInChI=1S/C8H16ClO4P/c1-6(2)12-14(11,8(9)5-10)13-7(3)4/h5-7,10H,1-4H3/b8-5+
InChIKeyVXGIJDGJSWUROT-VMPITWQZSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-Chloroethenyl(propan-2-yloxy)phosphoryl]oxypropane
CID 85941489
Butan-2-yloxy(1-chloroethenyl)phosphinic acid
CID 88764748
(Z)-2-chloro-2-diethoxyphosphorylethenol
CID 13249108
(Z)-2-chloro-2-dimethoxyphosphorylethenol
CID 13428115
(E)-2-chloro-2-diethoxyphosphorylethenol
CID 23266248
(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenolate
CID 23416636
(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-olate
CID 23416640
(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol
CID 23416641
Dimethyl (1-chloro-2-hydroxyethenyl)phosphonate
CID 71323989
Diethyl (1-chloro-2-hydroxyethenyl)phosphonate
CID 71323990
Dipropan-2-yl (2-hydroxyethenyl)phosphonate
CID 71327335

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol?
The IUPAC name of (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol (CID 13428118) is (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol.
What is the SMILES notation for (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol?
The canonical SMILES for (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol is CC(C)OP(=O)(OC(C)C)/C(Cl)=C/O.
What is the InChIKey of (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol?
The InChIKey is VXGIJDGJSWUROT-VMPITWQZSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-6(2)12-14(11,8(9)5-10)13-7(3)4/h5-7,10H,1-4H3/b8-5+.
What are the key properties of (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol?
(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol has a molecular weight of 242.64 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol is sourced from PubChem (CID 13428118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).