[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate

C43H85NO5 — CID 175157388

IUPAC[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)C(NC(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(46)48-39(38-45)42(44-43(3,4)5)49-41(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39,42,44-45H,6-38H2,1-5H3
InChIKeyQUPWKNJMKIAMEY-UHFFFAOYSA-N
MW696.15 g/mol
LogP12.67
Rot. Bonds37

About [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate

[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate (PubChem CID 175157388) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
PubChem CID175157388
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Name[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)C(NC(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(46)48-39(38-45)42(44-43(3,4)5)49-41(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39,42,44-45H,6-38H2,1-5H3
InChIKeyQUPWKNJMKIAMEY-UHFFFAOYSA-N
XLogP12.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 512.67
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

[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate
CID 118982133
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
1-hydroxybutyl tetradecanoate
CID 141075613
(1,3,5,6-tetrahydroxy-4-oxohex-5-en-2-yl) hexadecanoate
CID 173478632
1-hydroxybutan-2-yl docosanoate
CID 162164384

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate?
The IUPAC name of [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate (CID 175157388) is [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CO)C(NC(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate?
The InChIKey is QUPWKNJMKIAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(46)48-39(38-45)42(44-43(3,4)5)49-41(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39,42,44-45H,6-38H2,1-5H3.
What are the key properties of [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate?
[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate has a molecular weight of 696.15 g/mol, XLogP of 12.67, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 175157388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).