6-methylheptyl 7,7-dimethyloctanoate

C18H36O2 — CID 22760230

IUPAC6-methylheptyl 7,7-dimethyloctanoate
SMILESCC(C)CCCCCOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C18H36O2/c1-16(2)12-8-7-11-15-20-17(19)13-9-6-10-14-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyCHVBGJIRFMWOKG-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.74
Rot. Bonds11

About 6-methylheptyl 7,7-dimethyloctanoate

6-methylheptyl 7,7-dimethyloctanoate (PubChem CID 22760230) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 6-methylheptyl 7,7-dimethyloctanoate.

Molecular Properties

Compound Name6-methylheptyl 7,7-dimethyloctanoate
PubChem CID22760230
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name6-methylheptyl 7,7-dimethyloctanoate
SMILESCC(C)CCCCCOC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C18H36O2/c1-16(2)12-8-7-11-15-20-17(19)13-9-6-10-14-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyCHVBGJIRFMWOKG-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.74
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

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
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 7,7-dimethyloctanoate?
The IUPAC name of 6-methylheptyl 7,7-dimethyloctanoate (CID 22760230) is 6-methylheptyl 7,7-dimethyloctanoate.
What is the SMILES notation for 6-methylheptyl 7,7-dimethyloctanoate?
The canonical SMILES for 6-methylheptyl 7,7-dimethyloctanoate is CC(C)CCCCCOC(=O)CCCCCC(C)(C)C.
What is the InChIKey of 6-methylheptyl 7,7-dimethyloctanoate?
The InChIKey is CHVBGJIRFMWOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-16(2)12-8-7-11-15-20-17(19)13-9-6-10-14-18(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of 6-methylheptyl 7,7-dimethyloctanoate?
6-methylheptyl 7,7-dimethyloctanoate has a molecular weight of 284.48 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 7,7-dimethyloctanoate is sourced from PubChem (CID 22760230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).