1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene

C17H32O — CID 70904747

IUPAC1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene
SMILESCCC1CC(C(C)(C)C)C=C(C(C)(C)C)C1OC
InChIInChI=1S/C17H32O/c1-9-12-10-13(16(2,3)4)11-14(15(12)18-8)17(5,6)7/h11-13,15H,9-10H2,1-8H3
InChIKeyUJVMVXVZZLQRAC-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.07
Rot. Bonds2

About 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene

1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene (PubChem CID 70904747) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene
PubChem CID70904747
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene
SMILESCCC1CC(C(C)(C)C)C=C(C(C)(C)C)C1OC
InChIInChI=1S/C17H32O/c1-9-12-10-13(16(2,3)4)11-14(15(12)18-8)17(5,6)7/h11-13,15H,9-10H2,1-8H3
InChIKeyUJVMVXVZZLQRAC-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene?
The IUPAC name of 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene (CID 70904747) is 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene.
What is the SMILES notation for 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene?
The canonical SMILES for 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene is CCC1CC(C(C)(C)C)C=C(C(C)(C)C)C1OC.
What is the InChIKey of 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene?
The InChIKey is UJVMVXVZZLQRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-9-12-10-13(16(2,3)4)11-14(15(12)18-8)17(5,6)7/h11-13,15H,9-10H2,1-8H3.
What are the key properties of 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene?
1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene has a molecular weight of 252.44 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-ethyl-6-methoxycyclohexene is sourced from PubChem (CID 70904747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).