CID 6335403

C44H89O6Sn — CID 6335403

IUPAC—
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCC[Sn]
InChIInChI=1S/3C12H24O2.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-8-6-4-2;/h3*2-11H2,1H3,(H,13,14);1,3-8H2,2H3;
InChIKeyRZACAKGMKTWOLI-UHFFFAOYSA-N
MW832.90 g/mol
LogP14.91
Rot. Bonds36

About CID 6335403

CID 6335403 (PubChem CID 6335403) has the molecular formula C44H89O6Sn and a molecular weight of 832.90 g/mol.

Molecular Properties

Compound NameCID 6335403
PubChem CID6335403
Molecular FormulaC44H89O6Sn
Molecular Weight832.90 g/mol
Exact Mass833.57
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCC[Sn]
InChIInChI=1S/3C12H24O2.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-8-6-4-2;/h3*2-11H2,1H3,(H,13,14);1,3-8H2,2H3;
InChIKeyRZACAKGMKTWOLI-UHFFFAOYSA-N
XLogP14.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.90
LogP ≤ 514.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of CID 6335403?
The IUPAC name of CID 6335403 (CID 6335403) is not available.
What is the SMILES notation for CID 6335403?
The canonical SMILES for CID 6335403 is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCC[Sn].
What is the InChIKey of CID 6335403?
The InChIKey is RZACAKGMKTWOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O2.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-7-8-6-4-2;/h3*2-11H2,1H3,(H,13,14);1,3-8H2,2H3;.
What are the key properties of CID 6335403?
CID 6335403 has a molecular weight of 832.90 g/mol, XLogP of 14.91, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6335403 is sourced from PubChem (CID 6335403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).