1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

C30H44O — CID 54128515

IUPAC1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCCCC1CCC(C=CC#CC2CCC(COc3ccc(CC)cc3)CC2)CC1
InChIInChI=1S/C30H44O/c1-3-5-6-9-26-12-14-27(15-13-26)10-7-8-11-28-16-18-29(19-17-28)24-31-30-22-20-25(4-2)21-23-30/h7,10,20-23,26-29H,3-6,9,12-19,24H2,1-2H3
InChIKeyNSQNRZMQILPHQU-UHFFFAOYSA-N
MW420.68 g/mol
LogP8.38
Rot. Bonds9

About 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (PubChem CID 54128515) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
PubChem CID54128515
Molecular FormulaC30H44O
Molecular Weight420.68 g/mol
Exact Mass420.34
IUPAC Name1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCCCC1CCC(C=CC#CC2CCC(COc3ccc(CC)cc3)CC2)CC1
InChIInChI=1S/C30H44O/c1-3-5-6-9-26-12-14-27(15-13-26)10-7-8-11-28-16-18-29(19-17-28)24-31-30-22-20-25(4-2)21-23-30/h7,10,20-23,26-29H,3-6,9,12-19,24H2,1-2H3
InChIKeyNSQNRZMQILPHQU-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-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene with MolForge

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Related Compounds

1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657474
1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
1-ethoxy-4-[[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54568088
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 18657525
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-(difluoromethyl)-4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54354889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The IUPAC name of 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (CID 54128515) is 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is CCCCCC1CCC(C=CC#CC2CCC(COc3ccc(CC)cc3)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The InChIKey is NSQNRZMQILPHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O/c1-3-5-6-9-26-12-14-27(15-13-26)10-7-8-11-28-16-18-29(19-17-28)24-31-30-22-20-25(4-2)21-23-30/h7,10,20-23,26-29H,3-6,9,12-19,24H2,1-2H3.
What are the key properties of 1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene 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-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 54128515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).