[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate

C29H56O5 — CID 131802273

IUPAC[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C29H56O5/c1-4-5-6-7-8-9-10-11-12-16-19-22-28(31)33-25-27(24-30)34-29(32)23-20-17-14-13-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1
InChIKeyWRBUPUKXKCOEKM-MHZLTWQESA-N
MW484.76 g/mol
LogP7.91
Rot. Bonds25

About [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate

[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate (PubChem CID 131802273) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
PubChem CID131802273
Molecular FormulaC29H56O5
Molecular Weight484.76 g/mol
Exact Mass484.41
IUPAC Name[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C29H56O5/c1-4-5-6-7-8-9-10-11-12-16-19-22-28(31)33-25-27(24-30)34-29(32)23-20-17-14-13-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1
InChIKeyWRBUPUKXKCOEKM-MHZLTWQESA-N
XLogP7.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltricosanoate
CID 131802841
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] heptadecanoate
CID 131802291
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] henicosanoate
CID 131802721
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802529
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131802579
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] 16-methylheptadecanoate
CID 131802167
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] hexadecanoate
CID 131802352
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131802627
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate (CID 131802273) is [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate?
The InChIKey is WRBUPUKXKCOEKM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H56O5/c1-4-5-6-7-8-9-10-11-12-16-19-22-28(31)33-25-27(24-30)34-29(32)23-20-17-14-13-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate?
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate has a molecular weight of 484.76 g/mol, XLogP of 7.91, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] tetradecanoate is sourced from PubChem (CID 131802273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).