3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene

C48H78O3 — CID 67724270

IUPAC3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene
SMILESCCCCC1CCC(C2(C3(OC)C=CC(COCC4C=CC(OC)(C5(C6CCC(CCCC)CC6)CCCCC5)C=C4)C=C3)CCCCC2)CC1
InChIInChI=1S/C48H78O3/c1-5-7-15-39-17-21-43(22-18-39)45(29-11-9-12-30-45)47(49-3)33-25-41(26-34-47)37-51-38-42-27-35-48(50-4,36-28-42)46(31-13-10-14-32-46)44-23-19-40(20-24-44)16-8-6-2/h25-28,33-36,39-44H,5-24,29-32,37-38H2,1-4H3
InChIKeyLXPAFVGMSMGVQK-UHFFFAOYSA-N
MW703.15 g/mol
LogP13.15
Rot. Bonds16

About 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene

3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene (PubChem CID 67724270) has the molecular formula C48H78O3 and a molecular weight of 703.15 g/mol. Its IUPAC name is 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene
PubChem CID67724270
Molecular FormulaC48H78O3
Molecular Weight703.15 g/mol
Exact Mass702.60
IUPAC Name3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene
SMILESCCCCC1CCC(C2(C3(OC)C=CC(COCC4C=CC(OC)(C5(C6CCC(CCCC)CC6)CCCCC5)C=C4)C=C3)CCCCC2)CC1
InChIInChI=1S/C48H78O3/c1-5-7-15-39-17-21-43(22-18-39)45(29-11-9-12-30-45)47(49-3)33-25-41(26-34-47)37-51-38-42-27-35-48(50-4,36-28-42)46(31-13-10-14-32-46)44-23-19-40(20-24-44)16-8-6-2/h25-28,33-36,39-44H,5-24,29-32,37-38H2,1-4H3
InChIKeyLXPAFVGMSMGVQK-UHFFFAOYSA-N
XLogP13.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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
1-butyl-4-propylcyclononane
CID 123467552
1,1-bis(4-propylcyclohexyl)cyclohexane
CID 54232179
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane
CID 139720007
1-[1-(3-butylcyclohexyl)cyclooctyl]adamantane
CID 19870057
1-[1-[1-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2-fluorobenzene
CID 67932372
1-ethyl-1-(4-propylcyclohexyl)cyclohexane
CID 57009275
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
hexane;pentylcyclopropane
CID 159592467
CID 171376493
CID 171376493

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene?
The IUPAC name of 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) is 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene.
What is the SMILES notation for 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene?
The canonical SMILES for 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene is CCCCC1CCC(C2(C3(OC)C=CC(COCC4C=CC(OC)(C5(C6CCC(CCCC)CC6)CCCCC5)C=C4)C=C3)CCCCC2)CC1.
What is the InChIKey of 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene?
The InChIKey is LXPAFVGMSMGVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78O3/c1-5-7-15-39-17-21-43(22-18-39)45(29-11-9-12-30-45)47(49-3)33-25-41(26-34-47)37-51-38-42-27-35-48(50-4,36-28-42)46(31-13-10-14-32-46)44-23-19-40(20-24-44)16-8-6-2/h25-28,33-36,39-44H,5-24,29-32,37-38H2,1-4H3.
What are the key properties of 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene?
3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene has a molecular weight of 703.15 g/mol, XLogP of 13.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-butylcyclohexyl)cyclohexyl]-6-[[4-[1-(4-butylcyclohexyl)cyclohexyl]-4-methoxycyclohexa-2,5-dien-1-yl]methoxymethyl]-3-methoxycyclohexa-1,4-diene is sourced from PubChem (CID 67724270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).