[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate

C35H69NO6 — CID 59521913

IUPAC[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCOCCCCCCCCCCCCCCNC(C)=O
InChIInChI=1S/C35H69NO6/c1-3-4-5-6-7-8-9-12-15-18-21-24-27-35(39)42-34(30-37)31-41-32-40-29-26-23-20-17-14-11-10-13-16-19-22-25-28-36-33(2)38/h34,37H,3-32H2,1-2H3,(H,36,38)/t34-/m0/s1
InChIKeyXELOKKCJZOVPQS-UMSFTDKQSA-N
MW599.94 g/mol
LogP8.79
Rot. Bonds34

About [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate

[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate (PubChem CID 59521913) has the molecular formula C35H69NO6 and a molecular weight of 599.94 g/mol. Its IUPAC name is [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate
PubChem CID59521913
Molecular FormulaC35H69NO6
Molecular Weight599.94 g/mol
Exact Mass599.51
IUPAC Name[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCOCCCCCCCCCCCCCCNC(C)=O
InChIInChI=1S/C35H69NO6/c1-3-4-5-6-7-8-9-12-15-18-21-24-27-35(39)42-34(30-37)31-41-32-40-29-26-23-20-17-14-11-10-13-16-19-22-25-28-36-33(2)38/h34,37H,3-32H2,1-2H3,(H,36,38)/t34-/m0/s1
InChIKeyXELOKKCJZOVPQS-UMSFTDKQSA-N
XLogP8.79
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(8-acetamidooctoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019855
[(2S)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] decanoate
CID 89019850
[(2R)-1-(12-acetamidododecoxymethoxy)-3-phosphonooxypropan-2-yl] undecanoate
CID 59520783
[(2R)-1-(13-acetamidotridecanoyloxy)-3-hydroxypropan-2-yl] pentadecanoate
CID 59521869
disodium;[(2S)-3-(9-acetamidononoxymethoxy)-2-undecanoyloxypropyl] phosphate
CID 91866048
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484
disodium;[(2R)-3-(7-acetamidoheptoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59521778
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
[(2S)-1-hydroxy-3-octadecoxypropan-2-yl] butanoate
CID 87845035
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate?
The IUPAC name of [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate (CID 59521913) is [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate.
What is the SMILES notation for [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate?
The canonical SMILES for [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCOCCCCCCCCCCCCCCNC(C)=O.
What is the InChIKey of [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate?
The InChIKey is XELOKKCJZOVPQS-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H69NO6/c1-3-4-5-6-7-8-9-12-15-18-21-24-27-35(39)42-34(30-37)31-41-32-40-29-26-23-20-17-14-11-10-13-16-19-22-25-28-36-33(2)38/h34,37H,3-32H2,1-2H3,(H,36,38)/t34-/m0/s1.
What are the key properties of [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate?
[(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate has a molecular weight of 599.94 g/mol, XLogP of 8.79, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(14-acetamidotetradecoxymethoxy)-3-hydroxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 59521913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).