2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene

C11H18O — CID 129146561

IUPAC2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=CCC(C)(C(C)C)C=C1
InChIInChI=1S/C11H18O/c1-9(2)11(3)7-5-10(12-4)6-8-11/h5-7,9H,8H2,1-4H3
InChIKeyLRNMFSKKRATFPF-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.14
Rot. Bonds2

About 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene

2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 129146561) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
PubChem CID129146561
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILESCOC1=CCC(C)(C(C)C)C=C1
InChIInChI=1S/C11H18O/c1-9(2)11(3)7-5-10(12-4)6-8-11/h5-7,9H,8H2,1-4H3
InChIKeyLRNMFSKKRATFPF-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methoxy-1,5-dimethyl-1,3-cyclohexadiene
CID 145335
1-Fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 67557004
(5R)-5-ethyl-6-fluoro-2-methoxycyclohexa-1,3-diene
CID 89664253
6-Fluoro-5-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene
CID 90958830
6-Fluoro-2-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 90959991
1,6-Difluoro-2-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 91509624
6-Tert-butyl-5-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123674232
5-Ethyl-6-fluoro-2-methoxycyclohexa-1,3-diene
CID 123834177
7-Fluoro-2-methoxy-5-propan-2-ylcyclohepta-1,3-diene
CID 124009091
(1Z,3E,5Z)-9-ethyl-4-fluoro-2-(fluoromethoxy)-8,9-dimethylcyclonona-1,3,5-triene
CID 129196267
2-Fluoro-3-methoxy-5-propan-2-ylcyclohexa-1,3-diene
CID 130205079
5-Tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene
CID 143512935

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene (CID 129146561) is 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene is COC1=CCC(C)(C(C)C)C=C1.
What is the InChIKey of 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is LRNMFSKKRATFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-9(2)11(3)7-5-10(12-4)6-8-11/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene?
2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 129146561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).