(7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate

C15H26O3 — CID 58175800

IUPAC(7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H26O3/c1-6-15(4,5)14(17)18-11-9-7-8-10-13(16)12(2)3/h2,6-11H2,1,3-5H3
InChIKeySJRHVZCHCOWFMP-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.67
Rot. Bonds9

About (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate

(7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate (PubChem CID 58175800) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate
PubChem CID58175800
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C15H26O3/c1-6-15(4,5)14(17)18-11-9-7-8-10-13(16)12(2)3/h2,6-11H2,1,3-5H3
InChIKeySJRHVZCHCOWFMP-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
(6-Methylidene-9-oxodecyl) acetate
CID 102259507
Ethyl 9-methyl-7-oxodec-9-enoate
CID 135006984
Ethyl 2-methylidene-6-oxononanoate
CID 138965939
Ethyl 2-methylidene-7-oxononanoate
CID 10262604
Dimethyl 5-methylidene-6-oxoundecanedioate
CID 86058565
Octyl 2-methylidenehexanoate
CID 18628213
Octyl 5-methylhex-5-enoate
CID 20040602
Ethyl 6-methyl-5-oxohept-6-enoate
CID 57347841
(7-Methyl-6-oxooct-7-enyl) 2-methylbutanoate
CID 58175802
(5-Methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
CID 58175807

Frequently Asked Questions

What is the IUPAC name of (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate?
The IUPAC name of (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate (CID 58175800) is (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate?
The canonical SMILES for (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate is C=C(C)C(=O)CCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate?
The InChIKey is SJRHVZCHCOWFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-15(4,5)14(17)18-11-9-7-8-10-13(16)12(2)3/h2,6-11H2,1,3-5H3.
What are the key properties of (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate?
(7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58175800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).