1-tert-butyl-4-methoxycyclohexa-1,3-diene

C11H18O — CID 19880600

IUPAC1-tert-butyl-4-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=C(C(C)(C)C)CC1
InChIInChI=1S/C11H18O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5,7H,6,8H2,1-4H3
InChIKeyFWZOGFFJKKBPBG-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.28
Rot. Bonds1

About 1-tert-butyl-4-methoxycyclohexa-1,3-diene

1-tert-butyl-4-methoxycyclohexa-1,3-diene (PubChem CID 19880600) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-tert-butyl-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-4-methoxycyclohexa-1,3-diene
PubChem CID19880600
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-tert-butyl-4-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=C(C(C)(C)C)CC1
InChIInChI=1S/C11H18O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5,7H,6,8H2,1-4H3
InChIKeyFWZOGFFJKKBPBG-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methoxy-5-(2-methylpropyl)cyclohexa-1,4-diene
CID 177853456
Cyclohexene, 4-(1,1-dimethylethyl)-1-methoxy-
CID 10975890
1-Methoxy-3-methylenecyclohexene
CID 137710
1-Ethoxy-3,3,5-trimethylcyclohex-1-ene
CID 11030239
2,6-Difluoro-1-methoxy-5-methyl-4-propan-2-ylcyclohexa-1,3-diene
CID 71073041
2-Fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene
CID 130224384
4-Tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene
CID 142506733
1-Tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 143994937
4-Butoxy-2-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 144899589
1-(2-Fluoroethoxy)-4-propan-2-ylcyclohexa-1,3-diene
CID 153553490
1-Ethyl-4-(fluoromethoxy)-5-methylcyclohexa-1,3-diene
CID 156326361
1-Tert-butyl-2-fluoro-4-methoxy-6-methylcyclohexa-1,3-diene
CID 166796244

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-4-methoxycyclohexa-1,3-diene (CID 19880600) is 1-tert-butyl-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-4-methoxycyclohexa-1,3-diene is COC1=CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methoxycyclohexa-1,3-diene?
The InChIKey is FWZOGFFJKKBPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5,7H,6,8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methoxycyclohexa-1,3-diene?
1-tert-butyl-4-methoxycyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 19880600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).