[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate

C29H56O5 — CID 131799650

IUPAC[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C29H56O5/c1-4-5-6-7-8-9-13-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-11-10-12-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m1/s1
InChIKeyOWZJDFFYHJSDBG-HHHXNRCGSA-N
MW484.76 g/mol
LogP7.91
Rot. Bonds25

About [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate

[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate (PubChem CID 131799650) has the molecular formula C29H56O5 and a molecular weight of 484.76 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate.

Molecular Properties

Compound Name[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
PubChem CID131799650
Molecular FormulaC29H56O5
Molecular Weight484.76 g/mol
Exact Mass484.41
IUPAC Name[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C29H56O5/c1-4-5-6-7-8-9-13-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-11-10-12-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m1/s1
InChIKeyOWZJDFFYHJSDBG-HHHXNRCGSA-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'}

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Related Compounds

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] 13-methyltetradecanoate
CID 131799774
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] nonadecanoate
CID 131799710
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 16-methylheptadecanoate
CID 131800206
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] octadecanoate
CID 131800259
[(2R)-2-hydroxy-3-octanoyloxypropyl] 13-methyltetradecanoate
CID 131799750
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800368
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] icosanoate
CID 131800386
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] 22-methyltricosanoate
CID 131799633
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] icosanoate
CID 131800481
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
CID 131799716
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
CID 131799354
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate?
The IUPAC name of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate (CID 131799650) is [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate.
What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate?
The canonical SMILES for [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate is CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate?
The InChIKey is OWZJDFFYHJSDBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H56O5/c1-4-5-6-7-8-9-13-16-19-22-28(31)33-24-27(30)25-34-29(32)23-20-17-14-11-10-12-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m1/s1.
What are the key properties of [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate?
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate 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 [(2R)-3-dodecanoyloxy-2-hydroxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 131799650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).