1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane

C21H38O — CID 67898877

IUPAC1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane
SMILESC/C=C\COCC1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h4,6,18-21H,3,5,7-17H2,1-2H3/b6-4-
InChIKeyQQTOHLNHAGHGRQ-XQRVVYSFSA-N
MW306.53 g/mol
LogP6.38
Rot. Bonds8

About 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane

1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane (PubChem CID 67898877) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane
PubChem CID67898877
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane
SMILESC/C=C\COCC1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h4,6,18-21H,3,5,7-17H2,1-2H3/b6-4-
InChIKeyQQTOHLNHAGHGRQ-XQRVVYSFSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.38
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-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane 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-[[(Z)-but-2-enoxy]methyl]-4-[4-[(Z)-hex-4-enyl]cyclohexyl]cyclohexane
CID 67898278
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(E)-hex-3-enyl]cyclohexyl]cyclohexane
CID 67898727
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexane
CID 67898774
1-[[(Z)-but-2-enoxy]methyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 67898633
1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane
CID 56628373
1-(but-2-enoxymethyl)-4-(4-ethenylcyclohexyl)cyclohexane
CID 56624136
1-[(E)-but-2-enyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 125478979
1-(ethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 19850412
1-[(E)-but-2-enyl]-4-[4-(4-butylcyclohexyl)butyl]cyclohexane
CID 173281367
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-(prop-2-enoxymethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 19899776

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane?
The IUPAC name of 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane (CID 67898877) is 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane is C/C=C\COCC1CCC(C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane?
The InChIKey is QQTOHLNHAGHGRQ-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h4,6,18-21H,3,5,7-17H2,1-2H3/b6-4-.
What are the key properties of 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane?
1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane has a molecular weight of 306.53 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-but-2-enoxy]methyl]-4-(4-butylcyclohexyl)cyclohexane is sourced from PubChem (CID 67898877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).