8-methylnonyl dodecanoate

C22H44O2 — CID 22020498

IUPAC8-methylnonyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3
InChIKeyUOFXSBOAZYCBAV-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About 8-methylnonyl dodecanoate

8-methylnonyl dodecanoate (PubChem CID 22020498) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 8-methylnonyl dodecanoate.

Molecular Properties

Compound Name8-methylnonyl dodecanoate
PubChem CID22020498
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name8-methylnonyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3
InChIKeyUOFXSBOAZYCBAV-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

Bis(2-ethylhexyl) adipate
CID 7641
Dibutyl Sebacate
CID 7986
Ethyl Myristate
CID 31283
Ethyl cyclohexanoate
CID 18686
Cetyl Palmitate
CID 10889
Ethyl stearate
CID 8122
Ethyl pentadecanoate
CID 38762
Butyl Stearate
CID 31278
Ethyl palmitate
CID 12366
Cetyl Stearate
CID 70924
3-Methylbutyl octanoate
CID 16255
Ethyl cyclohexane propionate
CID 61466

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl dodecanoate?
The IUPAC name of 8-methylnonyl dodecanoate (CID 22020498) is 8-methylnonyl dodecanoate.
What is the SMILES notation for 8-methylnonyl dodecanoate?
The canonical SMILES for 8-methylnonyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl dodecanoate?
The InChIKey is UOFXSBOAZYCBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3.
What are the key properties of 8-methylnonyl dodecanoate?
8-methylnonyl dodecanoate 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 8-methylnonyl dodecanoate is sourced from PubChem (CID 22020498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).