heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate

C29H57NO3 — CID 162732705

IUPACheptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC1CC(O)C1
InChIInChI=1S/C29H57NO3/c1-3-5-7-9-12-16-20-28(21-17-13-10-8-6-4-2)33-29(32)22-18-14-11-15-19-23-30-26-24-27(31)25-26/h26-28,30-31H,3-25H2,1-2H3
InChIKeyMCOZZNCNDRCRAT-UHFFFAOYSA-N
MW467.78 g/mol
LogP7.85
Rot. Bonds24

About heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate

heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate (PubChem CID 162732705) has the molecular formula C29H57NO3 and a molecular weight of 467.78 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate
PubChem CID162732705
Molecular FormulaC29H57NO3
Molecular Weight467.78 g/mol
Exact Mass467.43
IUPAC Nameheptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC1CC(O)C1
InChIInChI=1S/C29H57NO3/c1-3-5-7-9-12-16-20-28(21-17-13-10-8-6-4-2)33-29(32)22-18-14-11-15-19-23-30-26-24-27(31)25-26/h26-28,30-31H,3-25H2,1-2H3
InChIKeyMCOZZNCNDRCRAT-UHFFFAOYSA-N
XLogP7.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 57.85
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

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
nonan-5-yl octanoate
CID 175395766
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate (CID 162732705) is heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC1CC(O)C1.
What is the InChIKey of heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate?
The InChIKey is MCOZZNCNDRCRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO3/c1-3-5-7-9-12-16-20-28(21-17-13-10-8-6-4-2)33-29(32)22-18-14-11-15-19-23-30-26-24-27(31)25-26/h26-28,30-31H,3-25H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate?
heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate has a molecular weight of 467.78 g/mol, XLogP of 7.85, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate is sourced from PubChem (CID 162732705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).