2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium

C38H72O9Ti — CID 6437456

IUPAC2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.O=C(O)CO.[Ti]
InChIInChI=1S/2C18H34O3.C2H4O3.Ti/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2(4)5;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3H,1H2,(H,4,5);/b2*12-9-;;
InChIKeyUIWUZFAPNLNBHX-MEIQQRBCSA-N
MW720.85 g/mol
LogP9.22
Rot. Bonds31

About 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium

2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium (PubChem CID 6437456) has the molecular formula C38H72O9Ti and a molecular weight of 720.85 g/mol. Its IUPAC name is 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium.

Molecular Properties

Compound Name2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
PubChem CID6437456
Molecular FormulaC38H72O9Ti
Molecular Weight720.85 g/mol
Exact Mass720.47
IUPAC Name2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.O=C(O)CO.[Ti]
InChIInChI=1S/2C18H34O3.C2H4O3.Ti/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2(4)5;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3H,1H2,(H,4,5);/b2*12-9-;;
InChIKeyUIWUZFAPNLNBHX-MEIQQRBCSA-N
XLogP9.22
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 59.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 174790146
(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
CID 57346745
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium?
The IUPAC name of 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium (CID 6437456) is 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium.
What is the SMILES notation for 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium?
The canonical SMILES for 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium is CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.O=C(O)CO.[Ti].
What is the InChIKey of 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium?
The InChIKey is UIWUZFAPNLNBHX-MEIQQRBCSA-N. The full InChI is InChI=1S/2C18H34O3.C2H4O3.Ti/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2(4)5;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3H,1H2,(H,4,5);/b2*12-9-;;.
What are the key properties of 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium?
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium has a molecular weight of 720.85 g/mol, XLogP of 9.22, 31 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium is sourced from PubChem (CID 6437456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).