[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate

C27H52O5 — CID 131799354

IUPAC[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C27H52O5/c1-4-5-6-7-8-9-10-14-17-20-26(29)31-22-25(28)23-32-27(30)21-18-15-12-11-13-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m1/s1
InChIKeyKUZVDKABROHDGW-RUZDIDTESA-N
MW456.71 g/mol
LogP7.13
Rot. Bonds23

About [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate

[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate (PubChem CID 131799354) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
PubChem CID131799354
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C
InChIInChI=1S/C27H52O5/c1-4-5-6-7-8-9-10-14-17-20-26(29)31-22-25(28)23-32-27(30)21-18-15-12-11-13-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m1/s1
InChIKeyKUZVDKABROHDGW-RUZDIDTESA-N
XLogP7.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.13
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] 12-methyltridecanoate
CID 131799650
[(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
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
CID 131800490

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate?
The IUPAC name of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate (CID 131799354) is [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate?
The InChIKey is KUZVDKABROHDGW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H52O5/c1-4-5-6-7-8-9-10-14-17-20-26(29)31-22-25(28)23-32-27(30)21-18-15-12-11-13-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate?
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate has a molecular weight of 456.71 g/mol, XLogP of 7.13, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate is sourced from PubChem (CID 131799354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).