tetrakis(3-butoxycarbonylheptanoate);tin(4+)

C48H84O16Sn — CID 158382451

IUPACtetrakis(3-butoxycarbonylheptanoate);tin(4+)
SMILESCCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].[Sn+4]
InChIInChI=1S/4C12H22O4.Sn/c4*1-3-5-7-10(9-11(13)14)12(15)16-8-6-4-2;/h4*10H,3-9H2,1-2H3,(H,13,14);/q;;;;+4/p-4
InChIKeyGVYRQTVYVYVKAW-UHFFFAOYSA-J
MW1035.89 g/mol
LogP4.72
Rot. Bonds36

About tetrakis(3-butoxycarbonylheptanoate);tin(4+)

tetrakis(3-butoxycarbonylheptanoate);tin(4+) (PubChem CID 158382451) has the molecular formula C48H84O16Sn and a molecular weight of 1035.89 g/mol. Its IUPAC name is tetrakis(3-butoxycarbonylheptanoate);tin(4+).

Molecular Properties

Compound Nametetrakis(3-butoxycarbonylheptanoate);tin(4+)
PubChem CID158382451
Molecular FormulaC48H84O16Sn
Molecular Weight1035.89 g/mol
Exact Mass1036.48
IUPAC Nametetrakis(3-butoxycarbonylheptanoate);tin(4+)
SMILESCCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].[Sn+4]
InChIInChI=1S/4C12H22O4.Sn/c4*1-3-5-7-10(9-11(13)14)12(15)16-8-6-4-2;/h4*10H,3-9H2,1-2H3,(H,13,14);/q;;;;+4/p-4
InChIKeyGVYRQTVYVYVKAW-UHFFFAOYSA-J
XLogP4.72
TPSA265.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

butyl 2-butylhexanoate;stannane
CID 172996715
potassium 3-carboxyheptanoate
CID 102118519
butyl 2-butyldocosanoate
CID 175080024
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
tetradecyl 2-butylhexanoate
CID 91318887
octyl 2-butyldocosanoate
CID 174740469
disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
CID 158166857
germane;pentyl 2-pentylheptanoate
CID 173457558
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-butoxycarbonylheptanoate);tin(4+)?
The IUPAC name of tetrakis(3-butoxycarbonylheptanoate);tin(4+) (CID 158382451) is tetrakis(3-butoxycarbonylheptanoate);tin(4+).
What is the SMILES notation for tetrakis(3-butoxycarbonylheptanoate);tin(4+)?
The canonical SMILES for tetrakis(3-butoxycarbonylheptanoate);tin(4+) is CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].CCCCOC(=O)C(CCCC)CC(=O)[O-].[Sn+4].
What is the InChIKey of tetrakis(3-butoxycarbonylheptanoate);tin(4+)?
The InChIKey is GVYRQTVYVYVKAW-UHFFFAOYSA-J. The full InChI is InChI=1S/4C12H22O4.Sn/c4*1-3-5-7-10(9-11(13)14)12(15)16-8-6-4-2;/h4*10H,3-9H2,1-2H3,(H,13,14);/q;;;;+4/p-4.
What are the key properties of tetrakis(3-butoxycarbonylheptanoate);tin(4+)?
tetrakis(3-butoxycarbonylheptanoate);tin(4+) has a molecular weight of 1035.89 g/mol, XLogP of 4.72, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-butoxycarbonylheptanoate);tin(4+) is sourced from PubChem (CID 158382451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).