2,3-dihydroxypropyl 12-methyltridecanoate

C17H34O4 — CID 10828227

IUPAC2,3-dihydroxypropyl 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3
InChIKeyZGNRVILZVRTZON-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.44
Rot. Bonds14

About 2,3-dihydroxypropyl 12-methyltridecanoate

2,3-dihydroxypropyl 12-methyltridecanoate (PubChem CID 10828227) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 12-methyltridecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 12-methyltridecanoate
PubChem CID10828227
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name2,3-dihydroxypropyl 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3
InChIKeyZGNRVILZVRTZON-UHFFFAOYSA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.44
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

[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 13-methyltetradecanoate
CID 131799782
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131799441
[(2S)-2,3-dihydroxypropyl] 20-methylhenicos-5-enoate
CID 162918258

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 12-methyltridecanoate?
The IUPAC name of 2,3-dihydroxypropyl 12-methyltridecanoate (CID 10828227) is 2,3-dihydroxypropyl 12-methyltridecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 12-methyltridecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 12-methyltridecanoate is CC(C)CCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 12-methyltridecanoate?
The InChIKey is ZGNRVILZVRTZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-14-16(19)13-18/h15-16,18-19H,3-14H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 12-methyltridecanoate?
2,3-dihydroxypropyl 12-methyltridecanoate has a molecular weight of 302.46 g/mol, XLogP of 3.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 12-methyltridecanoate is sourced from PubChem (CID 10828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).