(4-tributylstannylphenyl) heptadecanoate

C35H64O2Sn — CID 171771863

IUPAC(4-tributylstannylphenyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)Oc1ccc([Sn](CCCC)(CCCC)CCCC)cc1
InChIInChI=1S/C23H37O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)25-22-19-16-15-17-20-22;3*1-3-4-2;/h16-17,19-20H,2-14,18,21H2,1H3;3*1,3-4H2,2H3;
InChIKeyIGQQLSOLIDTZNC-UHFFFAOYSA-N
MW635.61 g/mol
LogP11.52
Rot. Bonds26

About (4-tributylstannylphenyl) heptadecanoate

(4-tributylstannylphenyl) heptadecanoate (PubChem CID 171771863) has the molecular formula C35H64O2Sn and a molecular weight of 635.61 g/mol. Its IUPAC name is (4-tributylstannylphenyl) heptadecanoate.

Molecular Properties

Compound Name(4-tributylstannylphenyl) heptadecanoate
PubChem CID171771863
Molecular FormulaC35H64O2Sn
Molecular Weight635.61 g/mol
Exact Mass636.39
IUPAC Name(4-tributylstannylphenyl) heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)Oc1ccc([Sn](CCCC)(CCCC)CCCC)cc1
InChIInChI=1S/C23H37O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)25-22-19-16-15-17-20-22;3*1-3-4-2;/h16-17,19-20H,2-14,18,21H2,1H3;3*1,3-4H2,2H3;
InChIKeyIGQQLSOLIDTZNC-UHFFFAOYSA-N
XLogP11.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185

Frequently Asked Questions

What is the IUPAC name of (4-tributylstannylphenyl) heptadecanoate?
The IUPAC name of (4-tributylstannylphenyl) heptadecanoate (CID 171771863) is (4-tributylstannylphenyl) heptadecanoate.
What is the SMILES notation for (4-tributylstannylphenyl) heptadecanoate?
The canonical SMILES for (4-tributylstannylphenyl) heptadecanoate is CCCCCCCCCCCCCCCCC(=O)Oc1ccc([Sn](CCCC)(CCCC)CCCC)cc1.
What is the InChIKey of (4-tributylstannylphenyl) heptadecanoate?
The InChIKey is IGQQLSOLIDTZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24)25-22-19-16-15-17-20-22;3*1-3-4-2;/h16-17,19-20H,2-14,18,21H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of (4-tributylstannylphenyl) heptadecanoate?
(4-tributylstannylphenyl) heptadecanoate has a molecular weight of 635.61 g/mol, XLogP of 11.52, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tributylstannylphenyl) heptadecanoate is sourced from PubChem (CID 171771863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).