[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate

C21H41NO5 — CID 71455315

IUPAC[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
SMILESCCCCCCCCNC(=O)OCC(COC)OC(=O)CCCCCCC
InChIInChI=1S/C21H41NO5/c1-4-6-8-10-12-14-16-22-21(24)26-18-19(17-25-3)27-20(23)15-13-11-9-7-5-2/h19H,4-18H2,1-3H3,(H,22,24)
InChIKeyYLIJKRAITGVXRZ-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.99
Rot. Bonds18

About [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate

[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate (PubChem CID 71455315) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate.

Molecular Properties

Compound Name[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
PubChem CID71455315
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
SMILESCCCCCCCCNC(=O)OCC(COC)OC(=O)CCCCCCC
InChIInChI=1S/C21H41NO5/c1-4-6-8-10-12-14-16-22-21(24)26-18-19(17-25-3)27-20(23)15-13-11-9-7-5-2/h19H,4-18H2,1-3H3,(H,22,24)
InChIKeyYLIJKRAITGVXRZ-UHFFFAOYSA-N
XLogP4.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.99
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

8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
[(2S)-3-decanoyloxy-2-hexadecanoyloxypropyl] octadecanoate
CID 131778983
[(2S)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131803471
[(2R)-2,3-di(decanoyloxy)propyl] docosanoate
CID 131775898
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131806740
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] octadecanoate
CID 131815927
(3-dodecanoyloxy-2-hexadecanoyloxypropyl) henicosanoate
CID 138204985
[(2S)-1-pentadecanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131806447
[(2S)-2-docosanoyloxy-3-tridecanoyloxypropyl] docosanoate
CID 131807153
[(2S)-2-docosanoyloxy-3-hexadecanoyloxypropyl] docosanoate
CID 131755060
(2-henicosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165214560
1,3-di(heptanoyloxy)propan-2-yl octanoate
CID 169445120

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate?
The IUPAC name of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate (CID 71455315) is [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate.
What is the SMILES notation for [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate?
The canonical SMILES for [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate is CCCCCCCCNC(=O)OCC(COC)OC(=O)CCCCCCC.
What is the InChIKey of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate?
The InChIKey is YLIJKRAITGVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO5/c1-4-6-8-10-12-14-16-22-21(24)26-18-19(17-25-3)27-20(23)15-13-11-9-7-5-2/h19H,4-18H2,1-3H3,(H,22,24).
What are the key properties of [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate?
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate has a molecular weight of 387.56 g/mol, XLogP of 4.99, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate is sourced from PubChem (CID 71455315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).