[4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene

C22H32O — CID 70522891

IUPAC[4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
SMILESC=CCC1CCC(C2(OC)CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H32O/c1-3-7-18-10-12-21(13-11-18)22(23-2)16-14-20(15-17-22)19-8-5-4-6-9-19/h3-6,8-9,18,20-21H,1,7,10-17H2,2H3
InChIKeyLHJWSRHIGRNPLQ-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.11
Rot. Bonds5

About [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene

[4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene (PubChem CID 70522891) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name[4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
PubChem CID70522891
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name[4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
SMILESC=CCC1CCC(C2(OC)CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H32O/c1-3-7-18-10-12-21(13-11-18)22(23-2)16-14-20(15-17-22)19-8-5-4-6-9-19/h3-6,8-9,18,20-21H,1,7,10-17H2,2H3
InChIKeyLHJWSRHIGRNPLQ-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.11
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 [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene (CID 70522891) is [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene is C=CCC1CCC(C2(OC)CCC(c3ccccc3)CC2)CC1.
What is the InChIKey of [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
The InChIKey is LHJWSRHIGRNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-3-7-18-10-12-21(13-11-18)22(23-2)16-14-20(15-17-22)19-8-5-4-6-9-19/h3-6,8-9,18,20-21H,1,7,10-17H2,2H3.
What are the key properties of [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene?
[4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene has a molecular weight of 312.50 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 70522891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).