bis(2-propan-2-yloxyoctanedioic acid);titanium

C22H40O10Ti — CID 171618552

IUPACbis(2-propan-2-yloxyoctanedioic acid);titanium
SMILESCC(C)OC(CCCCCC(=O)O)C(=O)O.CC(C)OC(CCCCCC(=O)O)C(=O)O.[Ti]
InChIInChI=1S/2C11H20O5.Ti/c2*1-8(2)16-9(11(14)15)6-4-3-5-7-10(12)13;/h2*8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15);
InChIKeyMMYNBONVRKKRQR-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.80
Rot. Bonds18

About bis(2-propan-2-yloxyoctanedioic acid);titanium

bis(2-propan-2-yloxyoctanedioic acid);titanium (PubChem CID 171618552) has the molecular formula C22H40O10Ti and a molecular weight of 512.42 g/mol. Its IUPAC name is bis(2-propan-2-yloxyoctanedioic acid);titanium.

Molecular Properties

Compound Namebis(2-propan-2-yloxyoctanedioic acid);titanium
PubChem CID171618552
Molecular FormulaC22H40O10Ti
Molecular Weight512.42 g/mol
Exact Mass512.21
IUPAC Namebis(2-propan-2-yloxyoctanedioic acid);titanium
SMILESCC(C)OC(CCCCCC(=O)O)C(=O)O.CC(C)OC(CCCCCC(=O)O)C(=O)O.[Ti]
InChIInChI=1S/2C11H20O5.Ti/c2*1-8(2)16-9(11(14)15)6-4-3-5-7-10(12)13;/h2*8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15);
InChIKeyMMYNBONVRKKRQR-UHFFFAOYSA-N
XLogP3.80
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxypropane;tetradecanoic acid
CID 172837764
2-methylhenicosanedioic acid
CID 21286141
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
2-methylsulfonyloxyheptanedioic acid
CID 57165445
methoxymethane;16-methylheptadecanoic acid
CID 175921970
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
20-hydroxyhenicosanoic acid
CID 19591814
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
19-hydroxyicosanoic acid
CID 14535566

Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-yloxyoctanedioic acid);titanium?
The IUPAC name of bis(2-propan-2-yloxyoctanedioic acid);titanium (CID 171618552) is bis(2-propan-2-yloxyoctanedioic acid);titanium.
What is the SMILES notation for bis(2-propan-2-yloxyoctanedioic acid);titanium?
The canonical SMILES for bis(2-propan-2-yloxyoctanedioic acid);titanium is CC(C)OC(CCCCCC(=O)O)C(=O)O.CC(C)OC(CCCCCC(=O)O)C(=O)O.[Ti].
What is the InChIKey of bis(2-propan-2-yloxyoctanedioic acid);titanium?
The InChIKey is MMYNBONVRKKRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O5.Ti/c2*1-8(2)16-9(11(14)15)6-4-3-5-7-10(12)13;/h2*8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15);.
What are the key properties of bis(2-propan-2-yloxyoctanedioic acid);titanium?
bis(2-propan-2-yloxyoctanedioic acid);titanium has a molecular weight of 512.42 g/mol, XLogP of 3.80, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-yloxyoctanedioic acid);titanium is sourced from PubChem (CID 171618552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).