7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene

C20H32 — CID 90758141

IUPAC7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene
SMILESCC1CCC(CCC2=CC=CC(C(C)(C)C)C=C2)CC1
InChIInChI=1S/C20H32/c1-16-8-10-18(11-9-16)13-12-17-6-5-7-19(15-14-17)20(2,3)4/h5-7,14-16,18-19H,8-13H2,1-4H3
InChIKeyFGMXHEREJIGKBO-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.31
Rot. Bonds3

About 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene

7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene (PubChem CID 90758141) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene
PubChem CID90758141
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene
SMILESCC1CCC(CCC2=CC=CC(C(C)(C)C)C=C2)CC1
InChIInChI=1S/C20H32/c1-16-8-10-18(11-9-16)13-12-17-6-5-7-19(15-14-17)20(2,3)4/h5-7,14-16,18-19H,8-13H2,1-4H3
InChIKeyFGMXHEREJIGKBO-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

CID 20632303
CID 20632303
2-[2-(4-methylcyclohexyl)ethyl]pyrimidine-5-carbonitrile
CID 129014495
2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1,3-dioxolane
CID 67980841
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243
1-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-2,3-dihydroindole
CID 59549688
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile
CID 66584965
3-(4-methylcyclohexyl)propane-1-thiol
CID 139295204
1-(3-fluoropropyl)-4-methylcyclohexane
CID 166888842
1-(3-chloropropyl)-4-methylcyclohexane
CID 64775932
3-[2-(4-methylcyclohexyl)ethyl]aniline
CID 86029509
1-(2-cyclohexylethyl)-5-methylcyclohexa-1,3-diene
CID 123503605

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene?
The IUPAC name of 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene (CID 90758141) is 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene is CC1CCC(CCC2=CC=CC(C(C)(C)C)C=C2)CC1.
What is the InChIKey of 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene?
The InChIKey is FGMXHEREJIGKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-16-8-10-18(11-9-16)13-12-17-6-5-7-19(15-14-17)20(2,3)4/h5-7,14-16,18-19H,8-13H2,1-4H3.
What are the key properties of 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene?
7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene has a molecular weight of 272.48 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-[2-(4-methylcyclohexyl)ethyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 90758141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).