2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene

C12H20O — CID 118327825

IUPAC2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene
SMILESCOCC1C=C(C(C)(C)C)C=CC1
InChIInChI=1S/C12H20O/c1-12(2,3)11-7-5-6-10(8-11)9-13-4/h5,7-8,10H,6,9H2,1-4H3
InChIKeyVITQFTABTHKPNQ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds2

About 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene

2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene (PubChem CID 118327825) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene
PubChem CID118327825
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene
SMILESCOCC1C=C(C(C)(C)C)C=CC1
InChIInChI=1S/C12H20O/c1-12(2,3)11-7-5-6-10(8-11)9-13-4/h5,7-8,10H,6,9H2,1-4H3
InChIKeyVITQFTABTHKPNQ-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene (CID 118327825) is 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene is COCC1C=C(C(C)(C)C)C=CC1.
What is the InChIKey of 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene?
The InChIKey is VITQFTABTHKPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-12(2,3)11-7-5-6-10(8-11)9-13-4/h5,7-8,10H,6,9H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene?
2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene has a molecular weight of 180.29 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(methoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 118327825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).