1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene

C30H40O — CID 67933654

IUPAC1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(COc2ccc(C#Cc3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C30H40O/c1-3-5-7-9-26-16-18-29(19-17-26)24-31-30-22-20-28(21-23-30)15-14-27-12-10-25(11-13-27)8-6-4-2/h10-13,20-23,26,29H,3-9,16-19,24H2,1-2H3
InChIKeyIYYKMWVADQZQQB-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.19
Rot. Bonds10

About 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene

1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene (PubChem CID 67933654) has the molecular formula C30H40O and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
PubChem CID67933654
Molecular FormulaC30H40O
Molecular Weight416.65 g/mol
Exact Mass416.31
IUPAC Name1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(COc2ccc(C#Cc3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C30H40O/c1-3-5-7-9-26-16-18-29(19-17-26)24-31-30-22-20-28(21-23-30)15-14-27-12-10-25(11-13-27)8-6-4-2/h10-13,20-23,26,29H,3-9,16-19,24H2,1-2H3
InChIKeyIYYKMWVADQZQQB-UHFFFAOYSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-oct-7-enylphenyl)ethynyl]benzene
CID 139787889

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene (CID 67933654) is 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene is CCCCCC1CCC(COc2ccc(C#Cc3ccc(CCCC)cc3)cc2)CC1.
What is the InChIKey of 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
The InChIKey is IYYKMWVADQZQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O/c1-3-5-7-9-26-16-18-29(19-17-26)24-31-30-22-20-28(21-23-30)15-14-27-12-10-25(11-13-27)8-6-4-2/h10-13,20-23,26,29H,3-9,16-19,24H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene?
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene has a molecular weight of 416.65 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene is sourced from PubChem (CID 67933654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).