2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate

C35H70O4 — CID 174705074

IUPAC2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OCC(C)O
InChIInChI=1S/C35H70O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(37)33(35(38)39-31-32(3)36)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34,36-37H,4-31H2,1-3H3
InChIKeyQQHMHHYGBVOKTH-UHFFFAOYSA-N
MW554.94 g/mol
LogP10.46
Rot. Bonds31

About 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate

2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate (PubChem CID 174705074) has the molecular formula C35H70O4 and a molecular weight of 554.94 g/mol. Its IUPAC name is 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate.

Molecular Properties

Compound Name2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
PubChem CID174705074
Molecular FormulaC35H70O4
Molecular Weight554.94 g/mol
Exact Mass554.53
IUPAC Name2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OCC(C)O
InChIInChI=1S/C35H70O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(37)33(35(38)39-31-32(3)36)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34,36-37H,4-31H2,1-3H3
InChIKeyQQHMHHYGBVOKTH-UHFFFAOYSA-N
XLogP10.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate
CID 87556423
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
3-(1-hydroxyheptyl)undecan-2-one
CID 101077785
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
CID 171118956
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate?
The IUPAC name of 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate (CID 174705074) is 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate.
What is the SMILES notation for 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate?
The canonical SMILES for 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate is CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate?
The InChIKey is QQHMHHYGBVOKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(37)33(35(38)39-31-32(3)36)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34,36-37H,4-31H2,1-3H3.
What are the key properties of 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate?
2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate has a molecular weight of 554.94 g/mol, XLogP of 10.46, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate is sourced from PubChem (CID 174705074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).