11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate

C41H82O4 — CID 175956194

IUPAC11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C.CC(C)CCCCCCCOC(=O)CCCCCC(C)C
InChIInChI=1S/C22H44O2.C19H38O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4;1-17(2)13-9-6-5-7-12-16-21-19(20)15-11-8-10-14-18(3)4/h20-21H,5-19H2,1-4H3;17-18H,5-16H2,1-4H3
InChIKeyAJOLOEKAWQKGOE-UHFFFAOYSA-N
MW639.10 g/mol
LogP13.44
Rot. Bonds31

About 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate

11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate (PubChem CID 175956194) has the molecular formula C41H82O4 and a molecular weight of 639.10 g/mol. Its IUPAC name is 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate.

Molecular Properties

Compound Name11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
PubChem CID175956194
Molecular FormulaC41H82O4
Molecular Weight639.10 g/mol
Exact Mass638.62
IUPAC Name11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
SMILESCC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C.CC(C)CCCCCCCOC(=O)CCCCCC(C)C
InChIInChI=1S/C22H44O2.C19H38O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4;1-17(2)13-9-6-5-7-12-16-21-19(20)15-11-8-10-14-18(3)4/h20-21H,5-19H2,1-4H3;17-18H,5-16H2,1-4H3
InChIKeyAJOLOEKAWQKGOE-UHFFFAOYSA-N
XLogP13.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.10
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate?
The IUPAC name of 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate (CID 175956194) is 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate.
What is the SMILES notation for 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate?
The canonical SMILES for 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate is CC(C)CCCCCCCCCCOC(=O)CCCCCC(C)C.CC(C)CCCCCCCOC(=O)CCCCCC(C)C.
What is the InChIKey of 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate?
The InChIKey is AJOLOEKAWQKGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C19H38O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4;1-17(2)13-9-6-5-7-12-16-21-19(20)15-11-8-10-14-18(3)4/h20-21H,5-19H2,1-4H3;17-18H,5-16H2,1-4H3.
What are the key properties of 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate?
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate has a molecular weight of 639.10 g/mol, XLogP of 13.44, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate is sourced from PubChem (CID 175956194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).