CID 87697644

C20H35O2Sn — CID 87697644

IUPAC—
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Sn](C)C
InChIInChI=1S/C18H30O2.2CH3.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);2*1H3;/q;;;+1/p-1/b4-3-,7-6-,10-9-;;;
InChIKeyJVBIGXNSFVKUGC-GNMXZKENSA-M
MW426.21 g/mol
LogP6.37
Rot. Bonds14

About CID 87697644

CID 87697644 (PubChem CID 87697644) has the molecular formula C20H35O2Sn and a molecular weight of 426.21 g/mol.

Molecular Properties

Compound NameCID 87697644
PubChem CID87697644
Molecular FormulaC20H35O2Sn
Molecular Weight426.21 g/mol
Exact Mass427.17
IUPAC Name—
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Sn](C)C
InChIInChI=1S/C18H30O2.2CH3.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);2*1H3;/q;;;+1/p-1/b4-3-,7-6-,10-9-;;;
InChIKeyJVBIGXNSFVKUGC-GNMXZKENSA-M
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.21
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
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methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
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methyl dodeca-6,9-dienoate
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carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 174605194
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 23676667
cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
CID 22645987

Frequently Asked Questions

What is the IUPAC name of CID 87697644?
The IUPAC name of CID 87697644 (CID 87697644) is not available.
What is the SMILES notation for CID 87697644?
The canonical SMILES for CID 87697644 is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Sn](C)C.
What is the InChIKey of CID 87697644?
The InChIKey is JVBIGXNSFVKUGC-GNMXZKENSA-M. The full InChI is InChI=1S/C18H30O2.2CH3.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);2*1H3;/q;;;+1/p-1/b4-3-,7-6-,10-9-;;;.
What are the key properties of CID 87697644?
CID 87697644 has a molecular weight of 426.21 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87697644 is sourced from PubChem (CID 87697644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).