4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol

C16H32O5S — CID 139804110

IUPAC4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol
SMILESCCCCCCCCCCCCC(C)CC1(O)OS(=O)(=O)O1
InChIInChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)20-22(18,19)21-16/h15,17H,3-14H2,1-2H3
InChIKeyBGOAWZMSWCYGTQ-UHFFFAOYSA-N
MW336.49 g/mol
LogP4.26
Rot. Bonds13

About 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol

4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol (PubChem CID 139804110) has the molecular formula C16H32O5S and a molecular weight of 336.49 g/mol. Its IUPAC name is 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol.

Molecular Properties

Compound Name4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol
PubChem CID139804110
Molecular FormulaC16H32O5S
Molecular Weight336.49 g/mol
Exact Mass336.20
IUPAC Name4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol
SMILESCCCCCCCCCCCCC(C)CC1(O)OS(=O)(=O)O1
InChIInChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)20-22(18,19)21-16/h15,17H,3-14H2,1-2H3
InChIKeyBGOAWZMSWCYGTQ-UHFFFAOYSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
3-methyloctanoic acid
CID 5312327
10,16-dimethyldotriacontane
CID 91748795
6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
15-methylhexatriacontane
CID 86002594
6-methylheptacosane
CID 22223776
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol?
The IUPAC name of 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol (CID 139804110) is 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol.
What is the SMILES notation for 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol?
The canonical SMILES for 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol is CCCCCCCCCCCCC(C)CC1(O)OS(=O)(=O)O1.
What is the InChIKey of 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol?
The InChIKey is BGOAWZMSWCYGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5S/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)20-22(18,19)21-16/h15,17H,3-14H2,1-2H3.
What are the key properties of 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol?
4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol has a molecular weight of 336.49 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyltetradecyl)-2,2-dioxo-1,3,2-dioxathietan-4-ol is sourced from PubChem (CID 139804110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).