1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene

C23H33ClO — CID 19380443

IUPAC1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene
SMILESC=CCCC1CCC(C2CCC(OCc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C23H33ClO/c1-2-3-4-18-5-9-20(10-6-18)21-11-15-23(16-12-21)25-17-19-7-13-22(24)14-8-19/h2,7-8,13-14,18,20-21,23H,1,3-6,9-12,15-17H2
InChIKeyWEPNYEXLWOCOCN-UHFFFAOYSA-N
MW360.97 g/mol
LogP7.19
Rot. Bonds7

About 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene

1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene (PubChem CID 19380443) has the molecular formula C23H33ClO and a molecular weight of 360.97 g/mol. Its IUPAC name is 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene
PubChem CID19380443
Molecular FormulaC23H33ClO
Molecular Weight360.97 g/mol
Exact Mass360.22
IUPAC Name1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene
SMILESC=CCCC1CCC(C2CCC(OCc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C23H33ClO/c1-2-3-4-18-5-9-20(10-6-18)21-11-15-23(16-12-21)25-17-19-7-13-22(24)14-8-19/h2,7-8,13-14,18,20-21,23H,1,3-6,9-12,15-17H2
InChIKeyWEPNYEXLWOCOCN-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.97
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene?
The IUPAC name of 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene (CID 19380443) is 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene?
The canonical SMILES for 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene is C=CCCC1CCC(C2CCC(OCc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene?
The InChIKey is WEPNYEXLWOCOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO/c1-2-3-4-18-5-9-20(10-6-18)21-11-15-23(16-12-21)25-17-19-7-13-22(24)14-8-19/h2,7-8,13-14,18,20-21,23H,1,3-6,9-12,15-17H2.
What are the key properties of 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene?
1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene has a molecular weight of 360.97 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]oxymethyl]-4-chlorobenzene is sourced from PubChem (CID 19380443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).