4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium

C42H67BiO14Ti — CID 139984214

IUPAC4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium
SMILESC=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O[Bi](OC(C)C(=O)C(=C)C)OC(C)C(=O)C(=C)C.[Ti]
InChIInChI=1S/4C6H10O2.3C6H9O2.Bi.Ti/c7*1-4(2)6(8)5(3)7;;/h4*5,7H,1H2,2-3H3;3*5H,1H2,2-3H3;;/q;;;;3*-1;+3;
InChIKeyVQFNDFXKORBFSI-UHFFFAOYSA-N
MW1052.83 g/mol
LogP4.67
Rot. Bonds20

About 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium

4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium (PubChem CID 139984214) has the molecular formula C42H67BiO14Ti and a molecular weight of 1052.83 g/mol. Its IUPAC name is 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium.

Molecular Properties

Compound Name4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium
PubChem CID139984214
Molecular FormulaC42H67BiO14Ti
Molecular Weight1052.83 g/mol
Exact Mass1052.38
IUPAC Name4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium
SMILESC=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O[Bi](OC(C)C(=O)C(=C)C)OC(C)C(=O)C(=C)C.[Ti]
InChIInChI=1S/4C6H10O2.3C6H9O2.Bi.Ti/c7*1-4(2)6(8)5(3)7;;/h4*5,7H,1H2,2-3H3;3*5H,1H2,2-3H3;;/q;;;;3*-1;+3;
InChIKeyVQFNDFXKORBFSI-UHFFFAOYSA-N
XLogP4.67
TPSA228.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.83
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium with MolForge

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Related Compounds

4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
(2,4-dimethyl-3-oxopent-4-enoyl) 2,4-dimethyl-3-oxopent-4-enoate
CID 169221844
(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
CID 87670919
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
5-methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
CID 141125355
4-[diethoxy(1-hydroxypropyl)silyl]oxy-2-methylpent-1-en-3-one
CID 156790524
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
sodium;(4-methyl-3-oxopent-4-en-2-yl) dihydrogen phosphate;prop-2-enoate
CID 175328136
2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
CID 88747300
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451

Frequently Asked Questions

What is the IUPAC name of 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium?
The IUPAC name of 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium (CID 139984214) is 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium.
What is the SMILES notation for 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium?
The canonical SMILES for 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium is C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O.C=C(C)C(=O)C(C)O[Bi](OC(C)C(=O)C(=C)C)OC(C)C(=O)C(=C)C.[Ti].
What is the InChIKey of 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium?
The InChIKey is VQFNDFXKORBFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H10O2.3C6H9O2.Bi.Ti/c7*1-4(2)6(8)5(3)7;;/h4*5,7H,1H2,2-3H3;3*5H,1H2,2-3H3;;/q;;;;3*-1;+3;.
What are the key properties of 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium?
4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium has a molecular weight of 1052.83 g/mol, XLogP of 4.67, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis[(4-methyl-3-oxopent-4-en-2-yl)oxy]bismuthanyloxy-2-methylpent-1-en-3-one;tetrakis(4-hydroxy-2-methylpent-1-en-3-one);titanium is sourced from PubChem (CID 139984214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).