[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate

C34H67NO5 — CID 87500824

IUPAC[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H67NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(37)39-31-32(30-35(3)28-29-36)40-34(38)27-25-23-21-19-17-15-13-11-9-7-5-2/h32,36H,4-31H2,1-3H3
InChIKeyWELDEYHHOAMYSJ-UHFFFAOYSA-N
MW569.91 g/mol
LogP8.77
Rot. Bonds31

About [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate

[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 87500824) has the molecular formula C34H67NO5 and a molecular weight of 569.91 g/mol. Its IUPAC name is [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID87500824
Molecular FormulaC34H67NO5
Molecular Weight569.91 g/mol
Exact Mass569.50
IUPAC Name[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H67NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(37)39-31-32(30-35(3)28-29-36)40-34(38)27-25-23-21-19-17-15-13-11-9-7-5-2/h32,36H,4-31H2,1-3H3
InChIKeyWELDEYHHOAMYSJ-UHFFFAOYSA-N
XLogP8.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.91
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
CID 175624395
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
[1-dodecoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] pentanoate
CID 170031005
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54424817
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368

Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate (CID 87500824) is [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is WELDEYHHOAMYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-33(37)39-31-32(30-35(3)28-29-36)40-34(38)27-25-23-21-19-17-15-13-11-9-7-5-2/h32,36H,4-31H2,1-3H3.
What are the key properties of [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate?
[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 569.91 g/mol, XLogP of 8.77, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 87500824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).