(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate

C38H67O8S- — CID 86584292

IUPAC(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H60O5.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h29,32H,3-28H2,1-2H3;2-5H,1H3,(H,8,9,10)/p-1
InChIKeyLLCBAXRUZSKFET-UHFFFAOYSA-M
MW684.01 g/mol
LogP9.74
Rot. Bonds29

About (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate

(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate (PubChem CID 86584292) has the molecular formula C38H67O8S- and a molecular weight of 684.01 g/mol. Its IUPAC name is (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
PubChem CID86584292
Molecular FormulaC38H67O8S-
Molecular Weight684.01 g/mol
Exact Mass683.46
IUPAC Name(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C31H60O5.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h29,32H,3-28H2,1-2H3;2-5H,1H3,(H,8,9,10)/p-1
InChIKeyLLCBAXRUZSKFET-UHFFFAOYSA-M
XLogP9.74
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.01
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate (CID 86584292) is (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate is CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate?
The InChIKey is LLCBAXRUZSKFET-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H60O5.C7H8O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h29,32H,3-28H2,1-2H3;2-5H,1H3,(H,8,9,10)/p-1.
What are the key properties of (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate?
(3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate has a molecular weight of 684.01 g/mol, XLogP of 9.74, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-tetradecanoyloxypropyl) tetradecanoate;4-methylbenzenesulfonate is sourced from PubChem (CID 86584292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).