1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene

C33H50O — CID 20539348

IUPAC1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
SMILESCCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C33H50O/c1-4-6-7-8-9-10-11-12-13-28-14-16-29(17-15-28)30-18-20-31(21-19-30)32-22-24-33(25-23-32)34-26-27(3)5-2/h18-25,27-29H,4-17,26H2,1-3H3
InChIKeyAAGQZBXHENOIRC-UHFFFAOYSA-N
MW462.76 g/mol
LogP10.58
Rot. Bonds15

About 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene

1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene (PubChem CID 20539348) has the molecular formula C33H50O and a molecular weight of 462.76 g/mol. Its IUPAC name is 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
PubChem CID20539348
Molecular FormulaC33H50O
Molecular Weight462.76 g/mol
Exact Mass462.39
IUPAC Name1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
SMILESCCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)CC1
InChIInChI=1S/C33H50O/c1-4-6-7-8-9-10-11-12-13-28-14-16-29(17-15-28)30-18-20-31(21-19-30)32-22-24-33(25-23-32)34-26-27(3)5-2/h18-25,27-29H,4-17,26H2,1-3H3
InChIKeyAAGQZBXHENOIRC-UHFFFAOYSA-N
XLogP10.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene?
The IUPAC name of 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene (CID 20539348) is 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene?
The canonical SMILES for 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene is CCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC(C)CC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene?
The InChIKey is AAGQZBXHENOIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O/c1-4-6-7-8-9-10-11-12-13-28-14-16-29(17-15-28)30-18-20-31(21-19-30)32-22-24-33(25-23-32)34-26-27(3)5-2/h18-25,27-29H,4-17,26H2,1-3H3.
What are the key properties of 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene?
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene has a molecular weight of 462.76 g/mol, XLogP of 10.58, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene is sourced from PubChem (CID 20539348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).