7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C17H30O3 — CID 143250428

IUPAC7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)CCCCCCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C17H30O3/c1-13(2)8-6-4-5-7-11-19-16(18)14-9-10-17(3)15(12-14)20-17/h13-15H,4-12H2,1-3H3
InChIKeyFZFHZRWOVSZQRG-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.09
Rot. Bonds8

About 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 143250428) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID143250428
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)CCCCCCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C17H30O3/c1-13(2)8-6-4-5-7-11-19-16(18)14-9-10-17(3)15(12-14)20-17/h13-15H,4-12H2,1-3H3
InChIKeyFZFHZRWOVSZQRG-UHFFFAOYSA-N
XLogP4.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364591
2-[4-(2,3-dimethyloxiran-2-yl)-2-methylbutanoyl]oxyethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89046642
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 90773254
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 143250428) is 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(C)CCCCCCOC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FZFHZRWOVSZQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-13(2)8-6-4-5-7-11-19-16(18)14-9-10-17(3)15(12-14)20-17/h13-15H,4-12H2,1-3H3.
What are the key properties of 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 143250428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).