[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate

C35H69NO5 — CID 118982133

IUPAC[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CC)C(NC(C)(C)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H69NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-32(37)40-31(8-3)34(36-35(4,5)39)41-33(38)30-28-26-24-22-20-18-16-14-12-10-7-2/h31,34,36,39H,6-30H2,1-5H3
InChIKeyVUPSPUSEFIPDOV-UHFFFAOYSA-N
MW583.94 g/mol
LogP9.90
Rot. Bonds30

About [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate

[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate (PubChem CID 118982133) has the molecular formula C35H69NO5 and a molecular weight of 583.94 g/mol. Its IUPAC name is [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate
PubChem CID118982133
Molecular FormulaC35H69NO5
Molecular Weight583.94 g/mol
Exact Mass583.52
IUPAC Name[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CC)C(NC(C)(C)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H69NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-32(37)40-31(8-3)34(36-35(4,5)39)41-33(38)30-28-26-24-22-20-18-16-14-12-10-7-2/h31,34,36,39H,6-30H2,1-5H3
InChIKeyVUPSPUSEFIPDOV-UHFFFAOYSA-N
XLogP9.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 59.90
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-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
CID 175157388
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
(1-hydroxy-2,2-dimethylpropyl) octanoate
CID 141028635
1-methoxypropyl octadecanoate
CID 20514350
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
1-hydroxypropyl icosanoate
CID 155673375
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl tetradecanoate
CID 20514336
propan-2-yl undecanoate
CID 3016538
tert-butyl octacosanoate
CID 174872722
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dihydroxymethyl nonanoate
CID 118275765

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate?
The IUPAC name of [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate (CID 118982133) is [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate.
What is the SMILES notation for [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate?
The canonical SMILES for [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CC)C(NC(C)(C)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate?
The InChIKey is VUPSPUSEFIPDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO5/c1-6-9-11-13-15-17-19-21-23-25-27-29-32(37)40-31(8-3)34(36-35(4,5)39)41-33(38)30-28-26-24-22-20-18-16-14-12-10-7-2/h31,34,36,39H,6-30H2,1-5H3.
What are the key properties of [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate?
[1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate has a molecular weight of 583.94 g/mol, XLogP of 9.90, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxypropan-2-ylamino)-1-tetradecanoyloxybutan-2-yl] tetradecanoate is sourced from PubChem (CID 118982133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).