1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene

C20H34O2 — CID 123430863

IUPAC1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene
SMILESCCCCC1=CC=C(OC(C)OCCC2CCCCC2)CC1
InChIInChI=1S/C20H34O2/c1-3-4-8-19-11-13-20(14-12-19)22-17(2)21-16-15-18-9-6-5-7-10-18/h11,13,17-18H,3-10,12,14-16H2,1-2H3
InChIKeyQMOWGCSEDHYBAZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.13
Rot. Bonds9

About 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene

1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene (PubChem CID 123430863) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene
PubChem CID123430863
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene
SMILESCCCCC1=CC=C(OC(C)OCCC2CCCCC2)CC1
InChIInChI=1S/C20H34O2/c1-3-4-8-19-11-13-20(14-12-19)22-17(2)21-16-15-18-9-6-5-7-10-18/h11,13,17-18H,3-10,12,14-16H2,1-2H3
InChIKeyQMOWGCSEDHYBAZ-UHFFFAOYSA-N
XLogP6.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene?
The IUPAC name of 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene (CID 123430863) is 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene?
The canonical SMILES for 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene is CCCCC1=CC=C(OC(C)OCCC2CCCCC2)CC1.
What is the InChIKey of 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene?
The InChIKey is QMOWGCSEDHYBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-4-8-19-11-13-20(14-12-19)22-17(2)21-16-15-18-9-6-5-7-10-18/h11,13,17-18H,3-10,12,14-16H2,1-2H3.
What are the key properties of 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene?
1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene has a molecular weight of 306.49 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[1-(2-cyclohexylethoxy)ethoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 123430863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).