methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C16H26O3 — CID 134137265

IUPACmethyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCCCCCCC1CC(C)(C)C=C(C(=O)OC)C1=O
InChIInChI=1S/C16H26O3/c1-5-6-7-8-9-12-10-16(2,3)11-13(14(12)17)15(18)19-4/h11-12H,5-10H2,1-4H3
InChIKeyQRKVMYFGMCVAKK-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds6

About methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134137265) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134137265
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCCCCCCC1CC(C)(C)C=C(C(=O)OC)C1=O
InChIInChI=1S/C16H26O3/c1-5-6-7-8-9-12-10-16(2,3)11-13(14(12)17)15(18)19-4/h11-12H,5-10H2,1-4H3
InChIKeyQRKVMYFGMCVAKK-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
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_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134137265) is methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is CCCCCCC1CC(C)(C)C=C(C(=O)OC)C1=O.
What is the InChIKey of methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is QRKVMYFGMCVAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-6-7-8-9-12-10-16(2,3)11-13(14(12)17)15(18)19-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134137265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).