undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate

C34H67NO2 — CID 140912964

IUPACundecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate
SMILESCCCCCCCCCC(CCCCCCC(=O)OC(CCCC)CCCCCC)C1CCCCN1C
InChIInChI=1S/C34H67NO2/c1-5-8-11-13-14-15-18-24-31(33-28-22-23-30-35(33)4)25-19-16-17-21-29-34(36)37-32(26-10-7-3)27-20-12-9-6-2/h31-33H,5-30H2,1-4H3
InChIKeyHXRUXIQIVFHEMR-UHFFFAOYSA-N
MW521.92 g/mol
LogP10.64
Rot. Bonds25

About undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate

undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate (PubChem CID 140912964) has the molecular formula C34H67NO2 and a molecular weight of 521.92 g/mol. Its IUPAC name is undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate.

Molecular Properties

Compound Nameundecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate
PubChem CID140912964
Molecular FormulaC34H67NO2
Molecular Weight521.92 g/mol
Exact Mass521.52
IUPAC Nameundecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate
SMILESCCCCCCCCCC(CCCCCCC(=O)OC(CCCC)CCCCCC)C1CCCCN1C
InChIInChI=1S/C34H67NO2/c1-5-8-11-13-14-15-18-24-31(33-28-22-23-30-35(33)4)25-19-16-17-21-29-34(36)37-32(26-10-7-3)27-20-12-9-6-2/h31-33H,5-30H2,1-4H3
InChIKeyHXRUXIQIVFHEMR-UHFFFAOYSA-N
XLogP10.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.92
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-dodecan-6-yl-1-methylpyrrolidine
CID 130410209
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
nonan-5-yl octanoate
CID 175395766
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
heptadecan-9-yl hexanoate
CID 163299458
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
CID 164814086
octan-4-yl octadecanoate
CID 57168711

Frequently Asked Questions

What is the IUPAC name of undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate?
The IUPAC name of undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate (CID 140912964) is undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate.
What is the SMILES notation for undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate?
The canonical SMILES for undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate is CCCCCCCCCC(CCCCCCC(=O)OC(CCCC)CCCCCC)C1CCCCN1C.
What is the InChIKey of undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate?
The InChIKey is HXRUXIQIVFHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO2/c1-5-8-11-13-14-15-18-24-31(33-28-22-23-30-35(33)4)25-19-16-17-21-29-34(36)37-32(26-10-7-3)27-20-12-9-6-2/h31-33H,5-30H2,1-4H3.
What are the key properties of undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate?
undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate has a molecular weight of 521.92 g/mol, XLogP of 10.64, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate is sourced from PubChem (CID 140912964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).