[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate

C41H80O5 — CID 131800490

IUPAC[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-40(43)45-36-39(42)37-46-41(44)35-32-29-26-23-20-17-16-18-21-24-27-30-33-38(2)3/h38-39,42H,4-37H2,1-3H3/t39-/m0/s1
InChIKeyNHRMPSMULPMDQF-KDXMTYKHSA-N
MW653.09 g/mol
LogP12.59
Rot. Bonds37

About [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate

[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate (PubChem CID 131800490) has the molecular formula C41H80O5 and a molecular weight of 653.09 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
PubChem CID131800490
Molecular FormulaC41H80O5
Molecular Weight653.09 g/mol
Exact Mass652.60
IUPAC Name[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-40(43)45-36-39(42)37-46-41(44)35-32-29-26-23-20-17-16-18-21-24-27-30-33-38(2)3/h38-39,42H,4-37H2,1-3H3/t39-/m0/s1
InChIKeyNHRMPSMULPMDQF-KDXMTYKHSA-N
XLogP12.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 512.59
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
[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] dodecanoate
CID 131799354

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate (CID 131800490) is [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate?
The InChIKey is NHRMPSMULPMDQF-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H80O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-40(43)45-36-39(42)37-46-41(44)35-32-29-26-23-20-17-16-18-21-24-27-30-33-38(2)3/h38-39,42H,4-37H2,1-3H3/t39-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate?
[(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate has a molecular weight of 653.09 g/mol, XLogP of 12.59, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] icosanoate is sourced from PubChem (CID 131800490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).