bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)

C30H44O16Ti — CID 175727695

IUPACbis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)
SMILESCCC(OCC(C)OC(CC)C(=O)CC(=O)[O-])C(=O)CC(=O)[O-].CCC(OCC(C)OC(CC)C(=O)CC(=O)[O-])C(=O)CC(=O)[O-].[Ti+4]
InChIInChI=1S/2C15H24O8.Ti/c2*1-4-12(10(16)6-14(18)19)22-8-9(3)23-13(5-2)11(17)7-15(20)21;/h2*9,12-13H,4-8H2,1-3H3,(H,18,19)(H,20,21);/q;;+4/p-4
InChIKeyKVSIJJWBEMRGDC-UHFFFAOYSA-J
MW708.53 g/mol
LogP-3.24
Rot. Bonds26

About bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)

bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+) (PubChem CID 175727695) has the molecular formula C30H44O16Ti and a molecular weight of 708.53 g/mol. Its IUPAC name is bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+).

Molecular Properties

Compound Namebis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)
PubChem CID175727695
Molecular FormulaC30H44O16Ti
Molecular Weight708.53 g/mol
Exact Mass708.21
IUPAC Namebis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)
SMILESCCC(OCC(C)OC(CC)C(=O)CC(=O)[O-])C(=O)CC(=O)[O-].CCC(OCC(C)OC(CC)C(=O)CC(=O)[O-])C(=O)CC(=O)[O-].[Ti+4]
InChIInChI=1S/2C15H24O8.Ti/c2*1-4-12(10(16)6-14(18)19)22-8-9(3)23-13(5-2)11(17)7-15(20)21;/h2*9,12-13H,4-8H2,1-3H3,(H,18,19)(H,20,21);/q;;+4/p-4
InChIKeyKVSIJJWBEMRGDC-UHFFFAOYSA-J
XLogP-3.24
TPSA265.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.53
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
CID 175773984
methyl 2-(1-methoxypropan-2-yloxy)butanoate
CID 42641525
dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
CID 175606848
propan-2-yl 4-(4,6-dioxo-6-propan-2-yloxyhexan-3-yl)oxy-3-oxohexanoate;titanium
CID 175929918
bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
CID 174056895
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840
2-ethoxybutanoate
CID 21321797
barium(2+);2-(carboxylatomethoxy)butanoate
CID 87916357
2-(2-aminobutoxy)butanoic acid
CID 82352925
1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol
CID 22833317
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid
CID 174847356

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)?
The IUPAC name of bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+) (CID 175727695) is bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+).
What is the SMILES notation for bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)?
The canonical SMILES for bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+) is CCC(OCC(C)OC(CC)C(=O)CC(=O)[O-])C(=O)CC(=O)[O-].CCC(OCC(C)OC(CC)C(=O)CC(=O)[O-])C(=O)CC(=O)[O-].[Ti+4].
What is the InChIKey of bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)?
The InChIKey is KVSIJJWBEMRGDC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H24O8.Ti/c2*1-4-12(10(16)6-14(18)19)22-8-9(3)23-13(5-2)11(17)7-15(20)21;/h2*9,12-13H,4-8H2,1-3H3,(H,18,19)(H,20,21);/q;;+4/p-4.
What are the key properties of bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+)?
bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+) has a molecular weight of 708.53 g/mol, XLogP of -3.24, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(1-carboxylato-2-oxopentan-3-yl)oxypropoxy]-3-oxohexanoate);titanium(4+) is sourced from PubChem (CID 175727695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).