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

C28H40O — CID 54320735

IUPAC1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C=CC#CC2CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C28H40O/c1-3-4-5-8-23-11-13-24(14-12-23)9-6-7-10-25-15-17-26(18-16-25)27-19-21-28(29-2)22-20-27/h6,9,19-26H,3-5,8,11-18H2,1-2H3
InChIKeySRLVMLFQTOZYQG-UHFFFAOYSA-N
MW392.63 g/mol
LogP7.92
Rot. Bonds7

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

1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene (PubChem CID 54320735) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
PubChem CID54320735
Molecular FormulaC28H40O
Molecular Weight392.63 g/mol
Exact Mass392.31
IUPAC Name1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C=CC#CC2CCC(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C28H40O/c1-3-4-5-8-23-11-13-24(14-12-23)9-6-7-10-25-15-17-26(18-16-25)27-19-21-28(29-2)22-20-27/h6,9,19-26H,3-5,8,11-18H2,1-2H3
InChIKeySRLVMLFQTOZYQG-UHFFFAOYSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 57.92
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-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
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-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
1-(difluoromethyl)-4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54354889

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
The IUPAC name of 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene (CID 54320735) is 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
The canonical SMILES for 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene is CCCCCC1CCC(C=CC#CC2CCC(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
The InChIKey is SRLVMLFQTOZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O/c1-3-4-5-8-23-11-13-24(14-12-23)9-6-7-10-25-15-17-26(18-16-25)27-19-21-28(29-2)22-20-27/h6,9,19-26H,3-5,8,11-18H2,1-2H3.
What are the key properties of 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene?
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene has a molecular weight of 392.63 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene is sourced from PubChem (CID 54320735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).