(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate

C37H71NO4 — CID 138599007

IUPAC(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCCC(=O)OCCCCCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C37H71NO4/c1-4-6-8-10-12-14-17-21-25-34(33-42-37(40)35-28-30-38(3)31-29-35)26-22-18-15-13-16-19-23-27-36(39)41-32-24-20-11-9-7-5-2/h34-35H,4-33H2,1-3H3
InChIKeySEUURZPHHSYKKS-UHFFFAOYSA-N
MW593.98 g/mol
LogP10.43
Rot. Bonds29

About (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate

(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate (PubChem CID 138599007) has the molecular formula C37H71NO4 and a molecular weight of 593.98 g/mol. Its IUPAC name is (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
PubChem CID138599007
Molecular FormulaC37H71NO4
Molecular Weight593.98 g/mol
Exact Mass593.54
IUPAC Name(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCCCC(=O)OCCCCCCCC)COC(=O)C1CCN(C)CC1
InChIInChI=1S/C37H71NO4/c1-4-6-8-10-12-14-17-21-25-34(33-42-37(40)35-28-30-38(3)31-29-35)26-22-18-15-13-16-19-23-27-36(39)41-32-24-20-11-9-7-5-2/h34-35H,4-33H2,1-3H3
InChIKeySEUURZPHHSYKKS-UHFFFAOYSA-N
XLogP10.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-[(1-methylpiperidine-4-carbonyl)oxymethyl]icosanoic acid;2-(9-octoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 160930661
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
CID 158503536
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
(2-decyl-12-octyl-8-oxoicosyl) 1-methylpyrrolidine-3-carboxylate
CID 155264091
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
4-nonyltridecyl 5-[[1-hydroxy-1-(1-methylpiperidin-4-yl)ethoxy]methyl]pentadecanoate
CID 138598930
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
1-O-dodecyl 10-O-(2-propylpentyl) decanedioate
CID 91728885

Frequently Asked Questions

What is the IUPAC name of (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate?
The IUPAC name of (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate (CID 138599007) is (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate?
The canonical SMILES for (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate is CCCCCCCCCCC(CCCCCCCCCC(=O)OCCCCCCCC)COC(=O)C1CCN(C)CC1.
What is the InChIKey of (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate?
The InChIKey is SEUURZPHHSYKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO4/c1-4-6-8-10-12-14-17-21-25-34(33-42-37(40)35-28-30-38(3)31-29-35)26-22-18-15-13-16-19-23-27-36(39)41-32-24-20-11-9-7-5-2/h34-35H,4-33H2,1-3H3.
What are the key properties of (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate?
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate has a molecular weight of 593.98 g/mol, XLogP of 10.43, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 138599007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).