1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene

C17H24O — CID 22555422

IUPAC1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene
SMILESCOC1(CC2=CCC=C2)CC=CC=C1C(C)(C)C
InChIInChI=1S/C17H24O/c1-16(2,3)15-11-7-8-12-17(15,18-4)13-14-9-5-6-10-14/h5,7-11H,6,12-13H2,1-4H3
InChIKeyCCGAWYDDGUIYAR-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.58
Rot. Bonds3

About 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene

1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene (PubChem CID 22555422) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene
PubChem CID22555422
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene
SMILESCOC1(CC2=CCC=C2)CC=CC=C1C(C)(C)C
InChIInChI=1S/C17H24O/c1-16(2,3)15-11-7-8-12-17(15,18-4)13-14-9-5-6-10-14/h5,7-11H,6,12-13H2,1-4H3
InChIKeyCCGAWYDDGUIYAR-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene (CID 22555422) is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene is COC1(CC2=CCC=C2)CC=CC=C1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene?
The InChIKey is CCGAWYDDGUIYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-16(2,3)15-11-7-8-12-17(15,18-4)13-14-9-5-6-10-14/h5,7-11H,6,12-13H2,1-4H3.
What are the key properties of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene?
1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene has a molecular weight of 244.38 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 22555422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).