[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate

C29H56O5 — CID 131802149

IUPAC[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C29H56O5/c1-25(2)19-15-11-7-5-6-8-14-18-22-29(32)34-27(23-30)24-33-28(31)21-17-13-10-9-12-16-20-26(3)4/h25-27,30H,5-24H2,1-4H3/t27-/m0/s1
InChIKeyGCKWXNVXKJHBKI-MHZLTWQESA-N
MW484.76 g/mol
LogP7.77
Rot. Bonds24

About [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate

[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate (PubChem CID 131802149) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
PubChem CID131802149
Molecular FormulaC29H56O5
Molecular Weight484.76 g/mol
Exact Mass484.41
IUPAC Name[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C29H56O5/c1-25(2)19-15-11-7-5-6-8-14-18-22-29(32)34-27(23-30)24-33-28(31)21-17-13-10-9-12-16-20-26(3)4/h25-27,30H,5-24H2,1-4H3/t27-/m0/s1
InChIKeyGCKWXNVXKJHBKI-MHZLTWQESA-N
XLogP7.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.76
LogP ≤ 57.77
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

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
CID 54553828
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802169
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] 16-methylheptadecanoate
CID 131802551
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
CID 131802277
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] nonadecanoate
CID 131802370
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
CID 131802446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate (CID 131802149) is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate is CC(C)CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate?
The InChIKey is GCKWXNVXKJHBKI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H56O5/c1-25(2)19-15-11-7-5-6-8-14-18-22-29(32)34-27(23-30)24-33-28(31)21-17-13-10-9-12-16-20-26(3)4/h25-27,30H,5-24H2,1-4H3/t27-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate?
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate has a molecular weight of 484.76 g/mol, XLogP of 7.77, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate is sourced from PubChem (CID 131802149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).