(Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one

C16H32N2O10P2 — CID 177464082

IUPAC(Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one
SMILESCC(C)OP(=O)(OC(C)C)/C(=N\O)C(=O)/C(O)=C(\NO)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C16H32N2O10P2/c1-9(2)25-29(23,26-10(3)4)15(17-21)13(19)14(20)16(18-22)30(24,27-11(5)6)28-12(7)8/h9-12,17,19,21-22H,1-8H3/b15-13-,18-16-
InChIKeyKGJMYZACNQRJFS-ALKJTPJRSA-N
MW474.38 g/mol
LogP4.14
Rot. Bonds13

About (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one

(Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one (PubChem CID 177464082) has the molecular formula C16H32N2O10P2 and a molecular weight of 474.38 g/mol. Its IUPAC name is (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one.

Molecular Properties

Compound Name(Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one
PubChem CID177464082
Molecular FormulaC16H32N2O10P2
Molecular Weight474.38 g/mol
Exact Mass474.15
IUPAC Name(Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one
SMILESCC(C)OP(=O)(OC(C)C)/C(=N\O)C(=O)/C(O)=C(\NO)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C16H32N2O10P2/c1-9(2)25-29(23,26-10(3)4)15(17-21)13(19)14(20)16(18-22)30(24,27-11(5)6)28-12(7)8/h9-12,17,19,21-22H,1-8H3/b15-13-,18-16-
InChIKeyKGJMYZACNQRJFS-ALKJTPJRSA-N
XLogP4.14
TPSA173.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-amino-1-di(propan-2-yloxy)phosphorylethylidene]hydroxylamine
CID 14755443
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
2-[di(propan-2-yloxy)phosphorylcarbothioylamino]propanoic acid
CID 10968492
1-di(propan-2-yloxy)phosphoryl-N-hydroxy-N-methylformamide
CID 10681444
1-di(propan-2-yloxy)phosphoryl-3-methylbutan-1-one
CID 125475807
(NE)-N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methylidene]hydroxylamine
CID 71483548
N-[(E)-[(2E)-2-(benzoylhydrazinylidene)-2-di(propan-2-yloxy)phosphorylethylidene]amino]benzamide
CID 6872246
N-[(Z)-[(2Z)-2-(benzoylhydrazinylidene)-2-di(propan-2-yloxy)phosphorylethylidene]amino]benzamide
CID 6405795
1-di(propan-2-yloxy)phosphoryl-N,N-diethylformamide
CID 4204254
dipropan-2-yl hydrogen phosphate;N-methylmethanamine
CID 14117486
(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one
CID 125476499
1-di(propan-2-yloxy)phosphorylsulfanylpropan-2-ol
CID 134469659

Frequently Asked Questions

What is the IUPAC name of (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one?
The IUPAC name of (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one (CID 177464082) is (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one.
What is the SMILES notation for (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one?
The canonical SMILES for (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one is CC(C)OP(=O)(OC(C)C)/C(=N\O)C(=O)/C(O)=C(\NO)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one?
The InChIKey is KGJMYZACNQRJFS-ALKJTPJRSA-N. The full InChI is InChI=1S/C16H32N2O10P2/c1-9(2)25-29(23,26-10(3)4)15(17-21)13(19)14(20)16(18-22)30(24,27-11(5)6)28-12(7)8/h9-12,17,19,21-22H,1-8H3/b15-13-,18-16-.
What are the key properties of (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one?
(Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one has a molecular weight of 474.38 g/mol, XLogP of 4.14, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1Z)-1,4-bis[di(propan-2-yloxy)phosphoryl]-3-hydroxy-4-(hydroxyamino)-1-hydroxyiminobut-3-en-2-one is sourced from PubChem (CID 177464082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).