1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene

C30H44O — CID 54065098

IUPAC1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
SMILESCCCCCc1ccc(OCC2CCC(C#CC=CC3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C30H44O/c1-3-5-6-9-28-20-22-30(23-21-28)31-24-29-18-16-27(17-19-29)11-8-7-10-26-14-12-25(4-2)13-15-26/h7,10,20-23,25-27,29H,3-6,9,12-19,24H2,1-2H3
InChIKeyMCJNSGAGDZVBPQ-UHFFFAOYSA-N
MW420.68 g/mol
LogP8.38
Rot. Bonds9

About 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene

1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene (PubChem CID 54065098) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene.

Molecular Properties

Compound Name1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
PubChem CID54065098
Molecular FormulaC30H44O
Molecular Weight420.68 g/mol
Exact Mass420.34
IUPAC Name1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
SMILESCCCCCc1ccc(OCC2CCC(C#CC=CC3CCC(CC)CC3)CC2)cc1
InChIInChI=1S/C30H44O/c1-3-5-6-9-28-20-22-30(23-21-28)31-24-29-18-16-27(17-19-29)11-8-7-10-26-14-12-25(4-2)13-15-26/h7,10,20-23,25-27,29H,3-6,9,12-19,24H2,1-2H3
InChIKeyMCJNSGAGDZVBPQ-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 58.38
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'}

Analyze 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene with MolForge

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Related Compounds

1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077
1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657474
1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54568088
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene?
The IUPAC name of 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene (CID 54065098) is 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene.
What is the SMILES notation for 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene?
The canonical SMILES for 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene is CCCCCc1ccc(OCC2CCC(C#CC=CC3CCC(CC)CC3)CC2)cc1.
What is the InChIKey of 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene?
The InChIKey is MCJNSGAGDZVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O/c1-3-5-6-9-28-20-22-30(23-21-28)31-24-29-18-16-27(17-19-29)11-8-7-10-26-14-12-25(4-2)13-15-26/h7,10,20-23,25-27,29H,3-6,9,12-19,24H2,1-2H3.
What are the key properties of 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene?
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene has a molecular weight of 420.68 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene is sourced from PubChem (CID 54065098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).