[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate

C32H63NO4 — CID 22053169

IUPAC[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCCCO
InChIInChI=1S/C32H63NO4/c1-3-5-7-9-11-13-14-16-18-20-22-26-32(36)37-30(29-31(35)33-27-23-24-28-34)25-21-19-17-15-12-10-8-6-4-2/h30,34H,3-29H2,1-2H3,(H,33,35)
InChIKeySYZAKCXVMLWIJR-UHFFFAOYSA-N
MW525.86 g/mol
LogP8.80
Rot. Bonds29

About [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate

[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 22053169) has the molecular formula C32H63NO4 and a molecular weight of 525.86 g/mol. Its IUPAC name is [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID22053169
Molecular FormulaC32H63NO4
Molecular Weight525.86 g/mol
Exact Mass525.48
IUPAC Name[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCCCO
InChIInChI=1S/C32H63NO4/c1-3-5-7-9-11-13-14-16-18-20-22-26-32(36)37-30(29-31(35)33-27-23-24-28-34)25-21-19-17-15-12-10-8-6-4-2/h30,34H,3-29H2,1-2H3,(H,33,35)
InChIKeySYZAKCXVMLWIJR-UHFFFAOYSA-N
XLogP8.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 58.80
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-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053242
[(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-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate (CID 22053169) is [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCCCO.
What is the InChIKey of [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is SYZAKCXVMLWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO4/c1-3-5-7-9-11-13-14-16-18-20-22-26-32(36)37-30(29-31(35)33-27-23-24-28-34)25-21-19-17-15-12-10-8-6-4-2/h30,34H,3-29H2,1-2H3,(H,33,35).
What are the key properties of [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 525.86 g/mol, XLogP of 8.80, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 22053169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).