11-methyldodecyl 7-methyloctanoate

C22H44O2 — CID 6451827

IUPAC11-methyldodecyl 7-methyloctanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C
InChIInChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
InChIKeySKMJTOFLXWKGKH-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.30
Rot. Bonds17

About 11-methyldodecyl 7-methyloctanoate

11-methyldodecyl 7-methyloctanoate (PubChem CID 6451827) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 11-methyldodecyl 7-methyloctanoate.

Molecular Properties

Compound Name11-methyldodecyl 7-methyloctanoate
PubChem CID6451827
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name11-methyldodecyl 7-methyloctanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C
InChIInChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
InChIKeySKMJTOFLXWKGKH-UHFFFAOYSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.30
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 11-methyldodecyl 7-methyloctanoate?
The IUPAC name of 11-methyldodecyl 7-methyloctanoate (CID 6451827) is 11-methyldodecyl 7-methyloctanoate.
What is the SMILES notation for 11-methyldodecyl 7-methyloctanoate?
The canonical SMILES for 11-methyldodecyl 7-methyloctanoate is CC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C.
What is the InChIKey of 11-methyldodecyl 7-methyloctanoate?
The InChIKey is SKMJTOFLXWKGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3.
What are the key properties of 11-methyldodecyl 7-methyloctanoate?
11-methyldodecyl 7-methyloctanoate has a molecular weight of 340.59 g/mol, XLogP of 7.30, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecyl 7-methyloctanoate is sourced from PubChem (CID 6451827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).