chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

C17H30ClNO4 — CID 70414758

IUPACchloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCCCCCCC(=O)OCCl.COC(=O)C1=CCCN(C)C1
InChIInChI=1S/C9H17ClO2.C8H13NO2/c1-2-3-4-5-6-7-9(11)12-8-10;1-9-5-3-4-7(6-9)8(10)11-2/h2-8H2,1H3;4H,3,5-6H2,1-2H3
InChIKeyFKCKKVVOLWULLP-UHFFFAOYSA-N
MW347.88 g/mol
LogP3.51
Rot. Bonds8

About chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 70414758) has the molecular formula C17H30ClNO4 and a molecular weight of 347.88 g/mol. Its IUPAC name is chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namechloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID70414758
Molecular FormulaC17H30ClNO4
Molecular Weight347.88 g/mol
Exact Mass347.19
IUPAC Namechloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCCCCCCC(=O)OCCl.COC(=O)C1=CCCN(C)C1
InChIInChI=1S/C9H17ClO2.C8H13NO2/c1-2-3-4-5-6-7-9(11)12-8-10;1-9-5-3-4-7(6-9)8(10)11-2/h2-8H2,1H3;4H,3,5-6H2,1-2H3
InChIKeyFKCKKVVOLWULLP-UHFFFAOYSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

chloromethyl hexadecanoate
CID 13014287
N,N-dibutyl-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide;oxalic acid
CID 132897269
(3-methoxy-2-methyl-3-oxopropyl) heptanoate
CID 91364088
potassium;hydride;methyl octadecanoate
CID 175153010
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
CID 10895705
2-chloroethyl heptadecanoate
CID 527774
dichloromethane;ethyl nonanoate;methanol
CID 87514149
dioctyl hexanedioate;methane
CID 175846314

Frequently Asked Questions

What is the IUPAC name of chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 70414758) is chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCCCCCCC(=O)OCCl.COC(=O)C1=CCCN(C)C1.
What is the InChIKey of chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is FKCKKVVOLWULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2.C8H13NO2/c1-2-3-4-5-6-7-9(11)12-8-10;1-9-5-3-4-7(6-9)8(10)11-2/h2-8H2,1H3;4H,3,5-6H2,1-2H3.
What are the key properties of chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 347.88 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl octanoate;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 70414758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).