1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene

C28H36O — CID 54571851

IUPAC1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene
SMILESC=CCC1CCC(CCc2ccc(-c3ccc(COCC=CC)cc3)cc2)CC1
InChIInChI=1S/C28H36O/c1-3-5-21-29-22-26-15-19-28(20-16-26)27-17-13-25(14-18-27)12-11-24-9-7-23(6-4-2)8-10-24/h3-5,13-20,23-24H,2,6-12,21-22H2,1H3
InChIKeyZXVYCFGJBYEKOY-UHFFFAOYSA-N
MW388.60 g/mol
LogP7.76
Rot. Bonds10

About 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene

1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 54571851) has the molecular formula C28H36O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene
PubChem CID54571851
Molecular FormulaC28H36O
Molecular Weight388.60 g/mol
Exact Mass388.28
IUPAC Name1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene
SMILESC=CCC1CCC(CCc2ccc(-c3ccc(COCC=CC)cc3)cc2)CC1
InChIInChI=1S/C28H36O/c1-3-5-21-29-22-26-15-19-28(20-16-26)27-17-13-25(14-18-27)12-11-24-9-7-23(6-4-2)8-10-24/h3-5,13-20,23-24H,2,6-12,21-22H2,1H3
InChIKeyZXVYCFGJBYEKOY-UHFFFAOYSA-N
XLogP7.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.76
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'}

Analyze 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(E)-but-2-enoxy]methyl]-4-[2-[4-[2-[4-[(Z)-prop-1-enyl]phenyl]ethyl]cyclohexyl]ethyl]benzene
CID 67677349
1-(but-2-enoxymethyl)-4-(4-ethenylphenyl)benzene
CID 54289463
1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
CID 54215959
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
CID 54302814
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
CID 54568154
1-[2-(4-ethenylcyclohexyl)ethyl]-4-[4-(3-methoxypropyl)phenyl]benzene
CID 57241034
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
CID 67893959
1-(but-3-enoxymethyl)-4-[4-[4-[4-(4-prop-1-enylcyclohexyl)butyl]cyclohexyl]butyl]benzene
CID 54355943
1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene
CID 67677298
2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-6-[(E)-prop-1-enyl]naphthalene
CID 139861903

Frequently Asked Questions

What is the IUPAC name of 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene (CID 54571851) is 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene is C=CCC1CCC(CCc2ccc(-c3ccc(COCC=CC)cc3)cc2)CC1.
What is the InChIKey of 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is ZXVYCFGJBYEKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O/c1-3-5-21-29-22-26-15-19-28(20-16-26)27-17-13-25(14-18-27)12-11-24-9-7-23(6-4-2)8-10-24/h3-5,13-20,23-24H,2,6-12,21-22H2,1H3.
What are the key properties of 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene?
1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 388.60 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 54571851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).