1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

C30H44O — CID 18657459

IUPAC1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCCc1ccc(OCC2CCC(C#C/C=C/C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H44O/c1-3-5-9-26-20-22-30(23-21-26)31-24-29-18-16-28(17-19-29)11-7-6-10-27-14-12-25(8-4-2)13-15-27/h6,10,20-23,25,27-29H,3-5,8-9,12-19,24H2,1-2H3/b10-6+
InChIKeyQCOAPGXJWICQJB-UXBLZVDNSA-N
MW420.68 g/mol
LogP8.38
Rot. Bonds9

About 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene

1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (PubChem CID 18657459) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
PubChem CID18657459
Molecular FormulaC30H44O
Molecular Weight420.68 g/mol
Exact Mass420.34
IUPAC Name1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
SMILESCCCCc1ccc(OCC2CCC(C#C/C=C/C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H44O/c1-3-5-9-26-20-22-30(23-21-26)31-24-29-18-16-28(17-19-29)11-7-6-10-27-14-12-25(8-4-2)13-15-27/h6,10,20-23,25,27-29H,3-5,8-9,12-19,24H2,1-2H3/b10-6+
InChIKeyQCOAPGXJWICQJB-UXBLZVDNSA-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': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene with MolForge

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Related Compounds

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-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-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
1-ethoxy-4-[[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657473
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
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-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The IUPAC name of 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene (CID 18657459) is 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is CCCCc1ccc(OCC2CCC(C#C/C=C/C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
The InChIKey is QCOAPGXJWICQJB-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H44O/c1-3-5-9-26-20-22-30(23-21-26)31-24-29-18-16-28(17-19-29)11-7-6-10-27-14-12-25(8-4-2)13-15-27/h6,10,20-23,25,27-29H,3-5,8-9,12-19,24H2,1-2H3/b10-6+.
What are the key properties of 1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene?
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)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-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene is sourced from PubChem (CID 18657459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).