3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene

C42H66O — CID 67724418

IUPAC3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene
SMILESCC1CCC(C2(C3(C)C=CC(COCC4C=CC(C)(C5(C6CCC(C)CC6)CCCCC5)C=C4)C=C3)CCCCC2)CC1
InChIInChI=1S/C42H66O/c1-33-11-15-37(16-12-33)41(23-7-5-8-24-41)39(3)27-19-35(20-28-39)31-43-32-36-21-29-40(4,30-22-36)42(25-9-6-10-26-42)38-17-13-34(2)14-18-38/h19-22,27-30,33-38H,5-18,23-26,31-32H2,1-4H3
InChIKeyVWVCQEDSKXCBEC-UHFFFAOYSA-N
MW586.99 g/mol
LogP12.05
Rot. Bonds8

About 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene

3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene (PubChem CID 67724418) has the molecular formula C42H66O and a molecular weight of 586.99 g/mol. Its IUPAC name is 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene
PubChem CID67724418
Molecular FormulaC42H66O
Molecular Weight586.99 g/mol
Exact Mass586.51
IUPAC Name3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene
SMILESCC1CCC(C2(C3(C)C=CC(COCC4C=CC(C)(C5(C6CCC(C)CC6)CCCCC5)C=C4)C=C3)CCCCC2)CC1
InChIInChI=1S/C42H66O/c1-33-11-15-37(16-12-33)41(23-7-5-8-24-41)39(3)27-19-35(20-28-39)31-43-32-36-21-29-40(4,30-22-36)42(25-9-6-10-26-42)38-17-13-34(2)14-18-38/h19-22,27-30,33-38H,5-18,23-26,31-32H2,1-4H3
InChIKeyVWVCQEDSKXCBEC-UHFFFAOYSA-N
XLogP12.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.99
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene with MolForge

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Related Compounds

3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene
CID 67724270
1,1,5,8-tetramethylcyclotetradecane
CID 143796202
1,1,5-trimethylcycloundecane
CID 161434950
1,1,4-trimethylcyclononane
CID 71397842
dimethoxy-[1-(4-methylcyclohexyl)cyclopentyl]silane
CID 173107757
1-(1-cyclohexylcyclopentyl)-1-propylcyclohexane
CID 90741869
1,1-dimethylcyclohexane;ethane;methane;methylcyclohexane;bis((1-methylcyclohexyl)methanol)
CID 160742592
1,1,7,7-tetramethylcyclopentadecane
CID 123360096
1,1-dimethylcyclononane
CID 59289773
1-methyl-N-[(4-methylcyclohexyl)methyl]cyclobutan-1-amine
CID 115868570
1-cyclopentyl-1-(1-cyclopentylcyclobutyl)cyclohexane
CID 175602198
cis-(1S,2R)-1,2-dimethylcyclohexane;1,4-dimethylcyclohexa-1,4-diene;3,6-dimethylcyclohexa-1,4-diene;1,1-dimethylcyclohexane;1,4-dimethylcyclohexane;propane
CID 157274744

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene?
The IUPAC name of 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene (CID 67724418) is 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene.
What is the SMILES notation for 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene?
The canonical SMILES for 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene is CC1CCC(C2(C3(C)C=CC(COCC4C=CC(C)(C5(C6CCC(C)CC6)CCCCC5)C=C4)C=C3)CCCCC2)CC1.
What is the InChIKey of 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene?
The InChIKey is VWVCQEDSKXCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O/c1-33-11-15-37(16-12-33)41(23-7-5-8-24-41)39(3)27-19-35(20-28-39)31-43-32-36-21-29-40(4,30-22-36)42(25-9-6-10-26-42)38-17-13-34(2)14-18-38/h19-22,27-30,33-38H,5-18,23-26,31-32H2,1-4H3.
What are the key properties of 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene?
3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene has a molecular weight of 586.99 g/mol, XLogP of 12.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[1-(4-methylcyclohexyl)cyclohexyl]-6-[[4-methyl-4-[1-(4-methylcyclohexyl)cyclohexyl]cyclohexa-2,5-dien-1-yl]methoxymethyl]cyclohexa-1,4-diene is sourced from PubChem (CID 67724418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).