CID 170842045

C52H104O4Sn — CID 170842045

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCC([O])=O.CCCCCCCCCCCCCCCCCCCCCC([O])=O.[CH2]CCC.[CH2]CCC.[Sn]
InChIInChI=1S/2C22H43O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*1-3-4-2;/h2*2-21H2,1H3;2*1,3-4H2,2H3;
InChIKeyWDRNTSHEUKXXNA-UHFFFAOYSA-N
MW912.11 g/mol
LogP18.39
Rot. Bonds42

About CID 170842045

CID 170842045 (PubChem CID 170842045) has the molecular formula C52H104O4Sn and a molecular weight of 912.11 g/mol.

Molecular Properties

Compound NameCID 170842045
PubChem CID170842045
Molecular FormulaC52H104O4Sn
Molecular Weight912.11 g/mol
Exact Mass912.70
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCC([O])=O.CCCCCCCCCCCCCCCCCCCCCC([O])=O.[CH2]CCC.[CH2]CCC.[Sn]
InChIInChI=1S/2C22H43O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*1-3-4-2;/h2*2-21H2,1H3;2*1,3-4H2,2H3;
InChIKeyWDRNTSHEUKXXNA-UHFFFAOYSA-N
XLogP18.39
TPSA73.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.11
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethene;tridecan-7-one
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carbonic acid;icosanoic acid
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N-methylidenehexacosanamide
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N-methylidenedocosanamide
CID 175417802
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octadecane-9,10-dione
CID 10902085
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of CID 170842045?
The IUPAC name of CID 170842045 (CID 170842045) is not available.
What is the SMILES notation for CID 170842045?
The canonical SMILES for CID 170842045 is CCCCCCCCCCCCCCCCCCCCCC([O])=O.CCCCCCCCCCCCCCCCCCCCCC([O])=O.[CH2]CCC.[CH2]CCC.[Sn].
What is the InChIKey of CID 170842045?
The InChIKey is WDRNTSHEUKXXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H43O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*1-3-4-2;/h2*2-21H2,1H3;2*1,3-4H2,2H3;.
What are the key properties of CID 170842045?
CID 170842045 has a molecular weight of 912.11 g/mol, XLogP of 18.39, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842045 is sourced from PubChem (CID 170842045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).