CID 175955047

C20H32GeO2Ti — CID 175955047

IUPAC—
SMILESCC(C)=CCC/C(C)=C\C=O.CC(C)=CCC/C(C)=C\C=O.[Ge].[Ti]
InChIInChI=1S/2C10H16O.Ge.Ti/c2*1-9(2)5-4-6-10(3)7-8-11;;/h2*5,7-8H,4,6H2,1-3H3;;/b2*10-7-;;
InChIKeyMKRPAHJGEYNLIR-HJMGJEKNSA-N
MW424.95 g/mol
LogP5.37
Rot. Bonds8

About CID 175955047

CID 175955047 (PubChem CID 175955047) has the molecular formula C20H32GeO2Ti and a molecular weight of 424.95 g/mol.

Molecular Properties

Compound NameCID 175955047
PubChem CID175955047
Molecular FormulaC20H32GeO2Ti
Molecular Weight424.95 g/mol
Exact Mass426.11
IUPAC Name—
SMILESCC(C)=CCC/C(C)=C\C=O.CC(C)=CCC/C(C)=C\C=O.[Ge].[Ti]
InChIInChI=1S/2C10H16O.Ge.Ti/c2*1-9(2)5-4-6-10(3)7-8-11;;/h2*5,7-8H,4,6H2,1-3H3;;/b2*10-7-;;
InChIKeyMKRPAHJGEYNLIR-HJMGJEKNSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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butan-1-ol;3,7-dimethylocta-2,6-dienal
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3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
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3,7,11-trimethyldodeca-2,4,6,10-tetraenal
CID 549769
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
CID 88617273
2-ethyl-5,9-dimethyldeca-2,4,8-trienal
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CID 73411750
(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 87439428

Frequently Asked Questions

What is the IUPAC name of CID 175955047?
The IUPAC name of CID 175955047 (CID 175955047) is not available.
What is the SMILES notation for CID 175955047?
The canonical SMILES for CID 175955047 is CC(C)=CCC/C(C)=C\C=O.CC(C)=CCC/C(C)=C\C=O.[Ge].[Ti].
What is the InChIKey of CID 175955047?
The InChIKey is MKRPAHJGEYNLIR-HJMGJEKNSA-N. The full InChI is InChI=1S/2C10H16O.Ge.Ti/c2*1-9(2)5-4-6-10(3)7-8-11;;/h2*5,7-8H,4,6H2,1-3H3;;/b2*10-7-;;.
What are the key properties of CID 175955047?
CID 175955047 has a molecular weight of 424.95 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175955047 is sourced from PubChem (CID 175955047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).