dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate

C30H51NO8Ti — CID 88686546

IUPACdihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)OC(C)C)C(=O)c1ccccc1.O=[Ti](O)O
InChIInChI=1S/C30H49NO5.2H2O.O.Ti/c1-23(2)17-13-10-8-6-5-7-9-11-16-20-26(31)21-22-27(32)36-29(30(34)35-24(3)4)28(33)25-18-14-12-15-19-25;;;;/h12,14-15,18-19,23-24,26,29H,5-11,13,16-17,20-22,31H2,1-4H3;2*1H2;;/q;;;;+2/p-2
InChIKeyYGWZGDWMHVOLFA-UHFFFAOYSA-L
MW601.60 g/mol
LogP5.55
Rot. Bonds20

About dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate

dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate (PubChem CID 88686546) has the molecular formula C30H51NO8Ti and a molecular weight of 601.60 g/mol. Its IUPAC name is dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate.

Molecular Properties

Compound Namedihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
PubChem CID88686546
Molecular FormulaC30H51NO8Ti
Molecular Weight601.60 g/mol
Exact Mass601.31
IUPAC Namedihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)OC(C)C)C(=O)c1ccccc1.O=[Ti](O)O
InChIInChI=1S/C30H49NO5.2H2O.O.Ti/c1-23(2)17-13-10-8-6-5-7-9-11-16-20-26(31)21-22-27(32)36-29(30(34)35-24(3)4)28(33)25-18-14-12-15-19-25;;;;/h12,14-15,18-19,23-24,26,29H,5-11,13,16-17,20-22,31H2,1-4H3;2*1H2;;/q;;;;+2/p-2
InChIKeyYGWZGDWMHVOLFA-UHFFFAOYSA-L
XLogP5.55
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
The IUPAC name of dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate (CID 88686546) is dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate.
What is the SMILES notation for dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
The canonical SMILES for dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate is CC(C)CCCCCCCCCCCC(N)CCC(=O)OC(C(=O)OC(C)C)C(=O)c1ccccc1.O=[Ti](O)O.
What is the InChIKey of dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
The InChIKey is YGWZGDWMHVOLFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H49NO5.2H2O.O.Ti/c1-23(2)17-13-10-8-6-5-7-9-11-16-20-26(31)21-22-27(32)36-29(30(34)35-24(3)4)28(33)25-18-14-12-15-19-25;;;;/h12,14-15,18-19,23-24,26,29H,5-11,13,16-17,20-22,31H2,1-4H3;2*1H2;;/q;;;;+2/p-2.
What are the key properties of dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate?
dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate has a molecular weight of 601.60 g/mol, XLogP of 5.55, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)titanium;(1,3-dioxo-1-phenyl-3-propan-2-yloxypropan-2-yl) 4-amino-16-methylheptadecanoate is sourced from PubChem (CID 88686546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).