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

C17H30O3 — CID 58963703

IUPACnonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCCCCCCCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-12-19-16(18)14-10-11-17(2)15(13-14)20-17/h14-15H,3-13H2,1-2H3
InChIKeyCBGBMSURXGIQHB-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.24
Rot. Bonds9

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

nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58963703) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namenonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58963703
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namenonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCCCCCCCOC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-12-19-16(18)14-10-11-17(2)15(13-14)20-17/h14-15H,3-13H2,1-2H3
InChIKeyCBGBMSURXGIQHB-UHFFFAOYSA-N
XLogP4.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.24
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

7-methyloctyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143250428
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 174956538
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
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

Frequently Asked Questions

What is the IUPAC name of nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58963703) is nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCCCCCCCCOC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is CBGBMSURXGIQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-12-19-16(18)14-10-11-17(2)15(13-14)20-17/h14-15H,3-13H2,1-2H3.
What are the key properties of nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58963703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).