1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene

C30H40O — CID 67677349

IUPAC1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene
SMILESC/C=C\c1ccc(CCC2CCC(CCc3ccc(COC/C=C/C)cc3)CC2)cc1
InChIInChI=1S/C30H40O/c1-3-5-23-31-24-30-21-19-29(20-22-30)18-17-28-15-13-27(14-16-28)12-11-26-9-7-25(6-4-2)8-10-26/h3-10,19-22,27-28H,11-18,23-24H2,1-2H3/b5-3+,6-4-
InChIKeyQWHCGEHIYKUFFK-UZNMPDEFSA-N
MW416.65 g/mol
LogP8.18
Rot. Bonds11

About 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene

1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene (PubChem CID 67677349) has the molecular formula C30H40O and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene
PubChem CID67677349
Molecular FormulaC30H40O
Molecular Weight416.65 g/mol
Exact Mass416.31
IUPAC Name1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene
SMILESC/C=C\c1ccc(CCC2CCC(CCc3ccc(COC/C=C/C)cc3)CC2)cc1
InChIInChI=1S/C30H40O/c1-3-5-23-31-24-30-21-19-29(20-22-30)18-17-28-15-13-27(14-16-28)12-11-26-9-7-25(6-4-2)8-10-26/h3-10,19-22,27-28H,11-18,23-24H2,1-2H3/b5-3+,6-4-
InChIKeyQWHCGEHIYKUFFK-UZNMPDEFSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene
CID 54571851
1-[[(E)-pent-2-enoxy]methyl]-4-[4-[4-[(Z)-prop-1-enyl]phenyl]phenyl]benzene
CID 67677589
1-[(E)-prop-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991361
1-(but-2-enoxymethyl)-4-(4-ethenylphenyl)benzene
CID 54289463
1-ethenyl-4-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 139787945
1-(butoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]phenyl]phenyl]benzene
CID 67677624
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-6-[(E)-prop-1-enyl]naphthalene
CID 139861903
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
1-[(E)-prop-1-enyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59247481
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
2-[4-(2-cyclopropylethoxymethyl)phenyl]-N-methylethanamine
CID 106205912

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene (CID 67677349) is 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene is C/C=C\c1ccc(CCC2CCC(CCc3ccc(COC/C=C/C)cc3)CC2)cc1.
What is the InChIKey of 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene?
The InChIKey is QWHCGEHIYKUFFK-UZNMPDEFSA-N. The full InChI is InChI=1S/C30H40O/c1-3-5-23-31-24-30-21-19-29(20-22-30)18-17-28-15-13-27(14-16-28)12-11-26-9-7-25(6-4-2)8-10-26/h3-10,19-22,27-28H,11-18,23-24H2,1-2H3/b5-3+,6-4-.
What are the key properties of 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene?
1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene has a molecular weight of 416.65 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 67677349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).