hexyl carbonate;tin(4+)

C28H52O12Sn — CID 161248658

IUPAChexyl carbonate;tin(4+)
SMILESCCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].[Sn+4]
InChIInChI=1S/4C7H14O3.Sn/c4*1-2-3-4-5-6-10-7(8)9;/h4*2-6H2,1H3,(H,8,9);/q;;;;+4/p-4
InChIKeyVAYYEVIDYPDQBN-UHFFFAOYSA-J
MW699.42 g/mol
LogP3.33
Rot. Bonds20

About hexyl carbonate;tin(4+)

hexyl carbonate;tin(4+) (PubChem CID 161248658) has the molecular formula C28H52O12Sn and a molecular weight of 699.42 g/mol. Its IUPAC name is hexyl carbonate;tin(4+).

Molecular Properties

Compound Namehexyl carbonate;tin(4+)
PubChem CID161248658
Molecular FormulaC28H52O12Sn
Molecular Weight699.42 g/mol
Exact Mass700.25
IUPAC Namehexyl carbonate;tin(4+)
SMILESCCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].[Sn+4]
InChIInChI=1S/4C7H14O3.Sn/c4*1-2-3-4-5-6-10-7(8)9;/h4*2-6H2,1H3,(H,8,9);/q;;;;+4/p-4
InChIKeyVAYYEVIDYPDQBN-UHFFFAOYSA-J
XLogP3.33
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl carbonate;methylazanium
CID 141334888
dioctyltin(2+);bis(6-hexoxyhexyl carbonate)
CID 159316790
dioctyltin(2+);bis(5-pentoxypentyl carbonate)
CID 160556550
potassium 2-nonoxy-2-oxoacetate
CID 102118471
dilithium;4-carboxylatooxybutyl carbonate
CID 101151816
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
heptyl octyl carbonate
CID 21498015
ditridecyl oxalate
CID 18377796
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395

Frequently Asked Questions

What is the IUPAC name of hexyl carbonate;tin(4+)?
The IUPAC name of hexyl carbonate;tin(4+) (CID 161248658) is hexyl carbonate;tin(4+).
What is the SMILES notation for hexyl carbonate;tin(4+)?
The canonical SMILES for hexyl carbonate;tin(4+) is CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].CCCCCCOC(=O)[O-].[Sn+4].
What is the InChIKey of hexyl carbonate;tin(4+)?
The InChIKey is VAYYEVIDYPDQBN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H14O3.Sn/c4*1-2-3-4-5-6-10-7(8)9;/h4*2-6H2,1H3,(H,8,9);/q;;;;+4/p-4.
What are the key properties of hexyl carbonate;tin(4+)?
hexyl carbonate;tin(4+) has a molecular weight of 699.42 g/mol, XLogP of 3.33, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl carbonate;tin(4+) is sourced from PubChem (CID 161248658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).