19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate

C38H80O6Ti — CID 87789513

IUPAC19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
SMILESC=C(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.O.O.O.O.[Ti]
InChIInChI=1S/C38H72O2.4H2O.Ti/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39)36(3)38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;;;;;/h3-35H2,1-2H3;4*1H2;
InChIKeyLZOMUJCVSVJECX-UHFFFAOYSA-N
MW680.92 g/mol
LogP9.90
Rot. Bonds34

About 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate

19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate (PubChem CID 87789513) has the molecular formula C38H80O6Ti and a molecular weight of 680.92 g/mol. Its IUPAC name is 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate.

Molecular Properties

Compound Name19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
PubChem CID87789513
Molecular FormulaC38H80O6Ti
Molecular Weight680.92 g/mol
Exact Mass680.54
IUPAC Name19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
SMILESC=C(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.O.O.O.O.[Ti]
InChIInChI=1S/C38H72O2.4H2O.Ti/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39)36(3)38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;;;;;/h3-35H2,1-2H3;4*1H2;
InChIKeyLZOMUJCVSVJECX-UHFFFAOYSA-N
XLogP9.90
TPSA160.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
11-methylidenetricosan-12-one
CID 146586592
2-methylhentriacont-1-en-3-one
CID 153436335
2-methyltridec-1-en-3-one
CID 91110358
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
2-fluorohexadec-1-en-3-one
CID 132521412
2-methyloct-1-en-3-one
CID 12585814
2-methoxydec-1-en-3-one
CID 131862503
octadecanoic acid;titanium;trihydrate
CID 153488689
2-oxoheptadecanoic acid
CID 5312901

Frequently Asked Questions

What is the IUPAC name of 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate?
The IUPAC name of 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate (CID 87789513) is 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate.
What is the SMILES notation for 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate?
The canonical SMILES for 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate is C=C(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.O.O.O.O.[Ti].
What is the InChIKey of 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate?
The InChIKey is LZOMUJCVSVJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O2.4H2O.Ti/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39)36(3)38(40)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;;;;;/h3-35H2,1-2H3;4*1H2;.
What are the key properties of 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate?
19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate has a molecular weight of 680.92 g/mol, XLogP of 9.90, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate is sourced from PubChem (CID 87789513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).