nonyl 4-methyldodecanoate

C22H44O2 — CID 135391572

IUPACnonyl 4-methyldodecanoate
SMILESCCCCCCCCCOC(=O)CCC(C)CCCCCCCC
InChIInChI=1S/C22H44O2/c1-4-6-8-10-12-14-16-20-24-22(23)19-18-21(3)17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyNYLSXFUSYQZDKE-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About nonyl 4-methyldodecanoate

nonyl 4-methyldodecanoate (PubChem CID 135391572) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is nonyl 4-methyldodecanoate.

Molecular Properties

Compound Namenonyl 4-methyldodecanoate
PubChem CID135391572
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Namenonyl 4-methyldodecanoate
SMILESCCCCCCCCCOC(=O)CCC(C)CCCCCCCC
InChIInChI=1S/C22H44O2/c1-4-6-8-10-12-14-16-20-24-22(23)19-18-21(3)17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyNYLSXFUSYQZDKE-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
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

dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
pentyl 4-methyl-7-oxooctanoate
CID 59877771
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
diheptyl 3-methyldodecanedioate
CID 87115928
bis(3-methyltetradecyl) hexanedioate
CID 177339640
4-methyloctyl octanoate
CID 177339666

Frequently Asked Questions

What is the IUPAC name of nonyl 4-methyldodecanoate?
The IUPAC name of nonyl 4-methyldodecanoate (CID 135391572) is nonyl 4-methyldodecanoate.
What is the SMILES notation for nonyl 4-methyldodecanoate?
The canonical SMILES for nonyl 4-methyldodecanoate is CCCCCCCCCOC(=O)CCC(C)CCCCCCCC.
What is the InChIKey of nonyl 4-methyldodecanoate?
The InChIKey is NYLSXFUSYQZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-6-8-10-12-14-16-20-24-22(23)19-18-21(3)17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of nonyl 4-methyldodecanoate?
nonyl 4-methyldodecanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-methyldodecanoate is sourced from PubChem (CID 135391572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).