[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate

C34H66O5 — CID 131799700

IUPAC[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-15-18-21-24-27-33(36)38-29-32(35)30-39-34(37)28-25-22-19-16-13-12-14-17-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKeyXMZIMMIJAKLWHZ-JYUUXGOASA-N
MW554.90 g/mol
LogP9.86
Rot. Bonds30

About [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate

[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate (PubChem CID 131799700) has the molecular formula C34H66O5 and a molecular weight of 554.90 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
PubChem CID131799700
Molecular FormulaC34H66O5
Molecular Weight554.90 g/mol
Exact Mass554.49
IUPAC Name[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-15-18-21-24-27-33(36)38-29-32(35)30-39-34(37)28-25-22-19-16-13-12-14-17-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKeyXMZIMMIJAKLWHZ-JYUUXGOASA-N
XLogP9.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 59.86
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

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
CID 131800330
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
CID 131799494
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800080
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 14-methylhexadecanoate
CID 131799403
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate?
The IUPAC name of [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate (CID 131799700) is [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate?
The InChIKey is XMZIMMIJAKLWHZ-JYUUXGOASA-N. The full InChI is InChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-15-18-21-24-27-33(36)38-29-32(35)30-39-34(37)28-25-22-19-16-13-12-14-17-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate?
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate has a molecular weight of 554.90 g/mol, XLogP of 9.86, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate is sourced from PubChem (CID 131799700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).