1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane

C21H36O — CID 56628373

IUPAC1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(COCC=CC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h3-4,6,18-21H,1,5,7-17H2,2H3
InChIKeyHPZGHXQFWMVRTH-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.16
Rot. Bonds8

About 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane

1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane (PubChem CID 56628373) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane
PubChem CID56628373
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(COCC=CC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h3-4,6,18-21H,1,5,7-17H2,2H3
InChIKeyHPZGHXQFWMVRTH-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.16
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-ethenylcyclohexyl)cyclohexane
CID 56624136
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(E)-hex-3-enyl]cyclohexyl]cyclohexane
CID 67898727
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(Z)-hex-4-enyl]cyclohexyl]cyclohexane
CID 67898278
1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane
CID 67898877
1-[[(Z)-but-2-enoxy]methyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 67898633
1-but-3-enyl-4-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 130414902
1-(prop-2-enoxymethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 19899776
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane
CID 20683482
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
1-but-3-enyl-4-(4-iodocyclohexyl)cyclohexane
CID 89089631
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexane
CID 67898774
1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane
CID 19380394

Frequently Asked Questions

What is the IUPAC name of 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane (CID 56628373) is 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(COCC=CC)CC2)CC1.
What is the InChIKey of 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane?
The InChIKey is HPZGHXQFWMVRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h3-4,6,18-21H,1,5,7-17H2,2H3.
What are the key properties of 1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane?
1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane has a molecular weight of 304.52 g/mol, XLogP of 6.16, 8 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-but-3-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 56628373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).