[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate

C18H36O4 — CID 51543807

IUPAC[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C18H36O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3/t17-/m0/s1
InChIKeyCALSYPDGGJMMDZ-KRWDZBQOSA-N
MW316.48 g/mol
LogP3.83
Rot. Bonds15

About [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate

[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate (PubChem CID 51543807) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
PubChem CID51543807
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
SMILESCC(C)CCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C18H36O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3/t17-/m0/s1
InChIKeyCALSYPDGGJMMDZ-KRWDZBQOSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.83
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

2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
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
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(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 [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate (CID 51543807) is [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate is CC(C)CCCCCCCCCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate?
The InChIKey is CALSYPDGGJMMDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H36O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate?
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate has a molecular weight of 316.48 g/mol, XLogP of 3.83, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 51543807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).