hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid

C21H43O4Ti — CID 87354134

IUPAChydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C.O=[Ti]O
InChIInChI=1S/C21H42O2.H2O.O.Ti/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23;;;/h19-20H,4-18H2,1-3H3,(H,22,23);1H2;;/q;;;+1/p-1
InChIKeyGMYQNFUQQJINOT-UHFFFAOYSA-M
MW407.44 g/mol
LogP6.54
Rot. Bonds17

About hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid

hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid (PubChem CID 87354134) has the molecular formula C21H43O4Ti and a molecular weight of 407.44 g/mol. Its IUPAC name is hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid.

Molecular Properties

Compound Namehydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
PubChem CID87354134
Molecular FormulaC21H43O4Ti
Molecular Weight407.44 g/mol
Exact Mass407.26
IUPAC Namehydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C.O=[Ti]O
InChIInChI=1S/C21H42O2.H2O.O.Ti/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23;;;/h19-20H,4-18H2,1-3H3,(H,22,23);1H2;;/q;;;+1/p-1
InChIKeyGMYQNFUQQJINOT-UHFFFAOYSA-M
XLogP6.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methyl-3-octadecylbutanedioic acid
CID 21183584
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
4-methyl-2-propan-2-yltetradecanoic acid
CID 23394746
2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
CID 158143433
propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
CID 87073615
2-butan-2-ylpentadecanoic acid
CID 87442316
2-octadecan-9-ylhexadecanoic acid
CID 87963385

Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid?
The IUPAC name of hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid (CID 87354134) is hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid.
What is the SMILES notation for hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid?
The canonical SMILES for hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C(C)C.O=[Ti]O.
What is the InChIKey of hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid?
The InChIKey is GMYQNFUQQJINOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42O2.H2O.O.Ti/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23;;;/h19-20H,4-18H2,1-3H3,(H,22,23);1H2;;/q;;;+1/p-1.
What are the key properties of hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid?
hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid has a molecular weight of 407.44 g/mol, XLogP of 6.54, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid is sourced from PubChem (CID 87354134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).