(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium

C14H22O13P+ — CID 162304663

IUPAC(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium
SMILESCC(C)OC(=O)OCO[P+](=O)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H18O9P.C4H4O4/c1-7(2)18-9(11)14-5-16-20(13)17-6-15-10(12)19-8(3)4;5-3(6)1-2-4(7)8/h7-8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+
InChIKeyQPKFNAXKRPRWMQ-WLHGVMLRSA-N
MW429.29 g/mol
LogP2.43
Rot. Bonds10

About (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium

(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium (PubChem CID 162304663) has the molecular formula C14H22O13P+ and a molecular weight of 429.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium
PubChem CID162304663
Molecular FormulaC14H22O13P+
Molecular Weight429.29 g/mol
Exact Mass429.08
IUPAC Name(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium
SMILESCC(C)OC(=O)OCO[P+](=O)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H18O9P.C4H4O4/c1-7(2)18-9(11)14-5-16-20(13)17-6-15-10(12)19-8(3)4;5-3(6)1-2-4(7)8/h7-8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+
InChIKeyQPKFNAXKRPRWMQ-WLHGVMLRSA-N
XLogP2.43
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
methane;methoxymethyl propan-2-yl carbonate
CID 158647197
(Z)-but-2-enedioic acid;(Z)-2-propan-2-yloxybut-2-enamide
CID 155368207
pentan-3-yloxymethyl propan-2-yl carbonate
CID 89141057
(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
CID 141375851
propan-2-yloxycarbonyloxymethyl 2-amino-2-methylpropanoate;hydrochloride
CID 130300907
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
2-bromoethyl propan-2-yl carbonate
CID 103970527
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium?
The IUPAC name of (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium (CID 162304663) is (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium.
What is the SMILES notation for (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium?
The canonical SMILES for (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium is CC(C)OC(=O)OCO[P+](=O)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium?
The InChIKey is QPKFNAXKRPRWMQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H18O9P.C4H4O4/c1-7(2)18-9(11)14-5-16-20(13)17-6-15-10(12)19-8(3)4;5-3(6)1-2-4(7)8/h7-8H,5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium?
(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium has a molecular weight of 429.29 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium is sourced from PubChem (CID 162304663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).