2-octyldodecyl cyclopentanecarboxylate

C26H50O2 — CID 141463974

IUPAC2-octyldodecyl cyclopentanecarboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)C1CCCC1
InChIInChI=1S/C26H50O2/c1-3-5-7-9-11-12-14-16-20-24(19-15-13-10-8-6-4-2)23-28-26(27)25-21-17-18-22-25/h24-25H,3-23H2,1-2H3
InChIKeyXHPLOMYFSBJVHL-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.62
Rot. Bonds19

About 2-octyldodecyl cyclopentanecarboxylate

2-octyldodecyl cyclopentanecarboxylate (PubChem CID 141463974) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 2-octyldodecyl cyclopentanecarboxylate.

Molecular Properties

Compound Name2-octyldodecyl cyclopentanecarboxylate
PubChem CID141463974
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name2-octyldodecyl cyclopentanecarboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)C1CCCC1
InChIInChI=1S/C26H50O2/c1-3-5-7-9-11-12-14-16-20-24(19-15-13-10-8-6-4-2)23-28-26(27)25-21-17-18-22-25/h24-25H,3-23H2,1-2H3
InChIKeyXHPLOMYFSBJVHL-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66983795
3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 139913117
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
nonyl cyclopentanecarboxylate
CID 575427
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
2-(9-methoxy-9-oxononyl)dodecyl 1-methylpiperidine-4-carboxylate
CID 147371942
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl cyclopentanecarboxylate?
The IUPAC name of 2-octyldodecyl cyclopentanecarboxylate (CID 141463974) is 2-octyldodecyl cyclopentanecarboxylate.
What is the SMILES notation for 2-octyldodecyl cyclopentanecarboxylate?
The canonical SMILES for 2-octyldodecyl cyclopentanecarboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)C1CCCC1.
What is the InChIKey of 2-octyldodecyl cyclopentanecarboxylate?
The InChIKey is XHPLOMYFSBJVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-3-5-7-9-11-12-14-16-20-24(19-15-13-10-8-6-4-2)23-28-26(27)25-21-17-18-22-25/h24-25H,3-23H2,1-2H3.
What are the key properties of 2-octyldodecyl cyclopentanecarboxylate?
2-octyldodecyl cyclopentanecarboxylate has a molecular weight of 394.68 g/mol, XLogP of 8.62, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl cyclopentanecarboxylate is sourced from PubChem (CID 141463974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).