1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene

C31H42 — CID 20538412

IUPAC1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene
SMILESCCC(C)CC1CC=C(c2ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H42/c1-4-23(3)22-25-8-12-27(13-9-25)29-16-20-31(21-17-29)30-18-14-28(15-19-30)26-10-6-24(5-2)7-11-26/h12,14-21,23-26H,4-11,13,22H2,1-3H3
InChIKeyBEQQWEWDITVZQD-UHFFFAOYSA-N
MW414.68 g/mol
LogP9.66
Rot. Bonds7

About 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene

1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene (PubChem CID 20538412) has the molecular formula C31H42 and a molecular weight of 414.68 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene
PubChem CID20538412
Molecular FormulaC31H42
Molecular Weight414.68 g/mol
Exact Mass414.33
IUPAC Name1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene
SMILESCCC(C)CC1CC=C(c2ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc2)CC1
InChIInChI=1S/C31H42/c1-4-23(3)22-25-8-12-27(13-9-25)29-16-20-31(21-17-29)30-18-14-28(15-19-30)26-10-6-24(5-2)7-11-26/h12,14-21,23-26H,4-11,13,22H2,1-3H3
InChIKeyBEQQWEWDITVZQD-UHFFFAOYSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene?
The IUPAC name of 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene (CID 20538412) is 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene?
The canonical SMILES for 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene is CCC(C)CC1CC=C(c2ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene?
The InChIKey is BEQQWEWDITVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42/c1-4-23(3)22-25-8-12-27(13-9-25)29-16-20-31(21-17-29)30-18-14-28(15-19-30)26-10-6-24(5-2)7-11-26/h12,14-21,23-26H,4-11,13,22H2,1-3H3.
What are the key properties of 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene?
1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene has a molecular weight of 414.68 g/mol, XLogP of 9.66, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-4-[4-[4-(2-methylbutyl)cyclohexen-1-yl]phenyl]benzene is sourced from PubChem (CID 20538412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).