heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate

C31H60N2O3 — CID 174137448

IUPACheptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN1CC2CNCC1CO2
InChIInChI=1S/C31H60N2O3/c1-3-5-7-9-12-16-20-29(21-17-13-10-8-6-4-2)36-31(34)22-18-14-11-15-19-23-33-26-30-25-32-24-28(33)27-35-30/h28-30,32H,3-27H2,1-2H3
InChIKeyCTCUBPQUMTYDKR-UHFFFAOYSA-N
MW508.83 g/mol
LogP7.41
Rot. Bonds23

About heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate

heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate (PubChem CID 174137448) has the molecular formula C31H60N2O3 and a molecular weight of 508.83 g/mol. Its IUPAC name is heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate
PubChem CID174137448
Molecular FormulaC31H60N2O3
Molecular Weight508.83 g/mol
Exact Mass508.46
IUPAC Nameheptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN1CC2CNCC1CO2
InChIInChI=1S/C31H60N2O3/c1-3-5-7-9-12-16-20-29(21-17-13-10-8-6-4-2)36-31(34)22-18-14-11-15-19-23-33-26-30-25-32-24-28(33)27-35-30/h28-30,32H,3-27H2,1-2H3
InChIKeyCTCUBPQUMTYDKR-UHFFFAOYSA-N
XLogP7.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170172557
(2S)-4-hydroxy-1-(6-oxo-6-tridecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170165440
nonan-5-yl octanoate
CID 175395766
13-hexadecanoyloxyoctadecanoate
CID 86290203
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate?
The IUPAC name of heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate (CID 174137448) is heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate.
What is the SMILES notation for heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate?
The canonical SMILES for heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN1CC2CNCC1CO2.
What is the InChIKey of heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate?
The InChIKey is CTCUBPQUMTYDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2O3/c1-3-5-7-9-12-16-20-29(21-17-13-10-8-6-4-2)36-31(34)22-18-14-11-15-19-23-33-26-30-25-32-24-28(33)27-35-30/h28-30,32H,3-27H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate?
heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate has a molecular weight of 508.83 g/mol, XLogP of 7.41, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-(6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl)octanoate is sourced from PubChem (CID 174137448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).