methyl 4,5-dibutylnonanoate

C18H36O2 — CID 166001971

IUPACmethyl 4,5-dibutylnonanoate
SMILESCCCCC(CCCC)C(CCCC)CCC(=O)OC
InChIInChI=1S/C18H36O2/c1-5-8-11-16(12-9-6-2)17(13-10-7-3)14-15-18(19)20-4/h16-17H,5-15H2,1-4H3
InChIKeyQYKOSSOKICMPMO-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.74
Rot. Bonds13

About methyl 4,5-dibutylnonanoate

methyl 4,5-dibutylnonanoate (PubChem CID 166001971) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is methyl 4,5-dibutylnonanoate.

Molecular Properties

Compound Namemethyl 4,5-dibutylnonanoate
PubChem CID166001971
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namemethyl 4,5-dibutylnonanoate
SMILESCCCCC(CCCC)C(CCCC)CCC(=O)OC
InChIInChI=1S/C18H36O2/c1-5-8-11-16(12-9-6-2)17(13-10-7-3)14-15-18(19)20-4/h16-17H,5-15H2,1-4H3
InChIKeyQYKOSSOKICMPMO-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 4-propan-2-yloctanedioate
CID 586181
methyl 4-pentylnonanoate
CID 177137762
dimethyl 4-nonylheptanedioate
CID 168749478
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 10-butan-2-yloctadecanoate
CID 132527304
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 11-chloropentadecanoate
CID 86008210
hydrazine;methyl pentanoate
CID 88709772
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibutylnonanoate?
The IUPAC name of methyl 4,5-dibutylnonanoate (CID 166001971) is methyl 4,5-dibutylnonanoate.
What is the SMILES notation for methyl 4,5-dibutylnonanoate?
The canonical SMILES for methyl 4,5-dibutylnonanoate is CCCCC(CCCC)C(CCCC)CCC(=O)OC.
What is the InChIKey of methyl 4,5-dibutylnonanoate?
The InChIKey is QYKOSSOKICMPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-8-11-16(12-9-6-2)17(13-10-7-3)14-15-18(19)20-4/h16-17H,5-15H2,1-4H3.
What are the key properties of methyl 4,5-dibutylnonanoate?
methyl 4,5-dibutylnonanoate has a molecular weight of 284.48 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibutylnonanoate is sourced from PubChem (CID 166001971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).