dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)

C38H41O8P2Ru — CID 11764243

IUPACdimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)
SMILESCOC(=O)/C=C/C(=O)OC.COC(=O)[CH-]CC(=O)OC.[Ru+].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P2.C6H9O4.C6H8O4.Ru/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;2*1-9-5(7)3-4-6(8)10-2;/h1-20H,21-22H2;3H,4H2,1-2H3;3-4H,1-2H3;/q;-1;;+1/b;;4-3+;
InChIKeyYWTSZUKWIHMSAK-NKZKMTPJSA-N
MW788.76 g/mol
LogP5.07
Rot. Bonds12

About dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)

dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+) (PubChem CID 11764243) has the molecular formula C38H41O8P2Ru and a molecular weight of 788.76 g/mol. Its IUPAC name is dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+).

Molecular Properties

Compound Namedimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)
PubChem CID11764243
Molecular FormulaC38H41O8P2Ru
Molecular Weight788.76 g/mol
Exact Mass789.13
IUPAC Namedimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)
SMILESCOC(=O)/C=C/C(=O)OC.COC(=O)[CH-]CC(=O)OC.[Ru+].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P2.C6H9O4.C6H8O4.Ru/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;2*1-9-5(7)3-4-6(8)10-2;/h1-20H,21-22H2;3H,4H2,1-2H3;3-4H,1-2H3;/q;-1;;+1/b;;4-3+;
InChIKeyYWTSZUKWIHMSAK-NKZKMTPJSA-N
XLogP5.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.76
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 11999490
CID 11999490
methyl (E)-3-diphenylphosphanylprop-2-enoate
CID 15878850
2-diphenylphosphanylethyl-(2-methoxy-2-oxoethyl)-diphenylphosphanium
CID 102474793
methyl 4-[methoxy(phenyl)phosphanyl]butanoate
CID 144620027
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
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CID 57133096
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
2-[3-(methoxymethoxy)propoxy]ethyl-diphenylphosphane
CID 101002865
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
methyl (E)-4-(2-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550402
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201

Frequently Asked Questions

What is the IUPAC name of dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)?
The IUPAC name of dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+) (CID 11764243) is dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+).
What is the SMILES notation for dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)?
The canonical SMILES for dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+) is COC(=O)/C=C/C(=O)OC.COC(=O)[CH-]CC(=O)OC.[Ru+].c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)?
The InChIKey is YWTSZUKWIHMSAK-NKZKMTPJSA-N. The full InChI is InChI=1S/C26H24P2.C6H9O4.C6H8O4.Ru/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;2*1-9-5(7)3-4-6(8)10-2;/h1-20H,21-22H2;3H,4H2,1-2H3;3-4H,1-2H3;/q;-1;;+1/b;;4-3+;.
What are the key properties of dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+)?
dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+) has a molecular weight of 788.76 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl butanedioate;dimethyl (E)-but-2-enedioate;2-diphenylphosphanylethyl(diphenyl)phosphane;ruthenium(1+) is sourced from PubChem (CID 11764243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).