[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate

C34H67NO4 — CID 22053242

IUPAC[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCCCCCO
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-16-18-20-24-28-34(38)39-32(27-23-19-17-15-12-10-8-6-4-2)31-33(37)35-29-25-21-22-26-30-36/h32,36H,3-31H2,1-2H3,(H,35,37)
InChIKeyJVFXBWWZDXUEKT-UHFFFAOYSA-N
MW553.91 g/mol
LogP9.58
Rot. Bonds31

About [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate

[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 22053242) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID22053242
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Name[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCCCCCO
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-16-18-20-24-28-34(38)39-32(27-23-19-17-15-12-10-8-6-4-2)31-33(37)35-29-25-21-22-26-30-36/h32,36H,3-31H2,1-2H3,(H,35,37)
InChIKeyJVFXBWWZDXUEKT-UHFFFAOYSA-N
XLogP9.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053169
[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 158953155
[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 173279708
nonan-3-yl 7-acetamidoheptanoate
CID 154056930
(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
CID 54384255
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444

Frequently Asked Questions

What is the IUPAC name of [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate (CID 22053242) is [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCCCCCO.
What is the InChIKey of [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is JVFXBWWZDXUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-16-18-20-24-28-34(38)39-32(27-23-19-17-15-12-10-8-6-4-2)31-33(37)35-29-25-21-22-26-30-36/h32,36H,3-31H2,1-2H3,(H,35,37).
What are the key properties of [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate?
[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 553.91 g/mol, XLogP of 9.58, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 22053242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).