4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol

C28H48O3 — CID 89374332

IUPAC4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
SMILESCCC(CC(C)C1C=CC(O)CC1)C1C=CC(OC(C)OCCC2CCCCC2)CC1
InChIInChI=1S/C28H48O3/c1-4-24(20-21(2)25-10-14-27(29)15-11-25)26-12-16-28(17-13-26)31-22(3)30-19-18-23-8-6-5-7-9-23/h10,12,14,16,21-29H,4-9,11,13,15,17-20H2,1-3H3
InChIKeyKQYKVEJGNGOVPA-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.05
Rot. Bonds11

About 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol

4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol (PubChem CID 89374332) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
PubChem CID89374332
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
SMILESCCC(CC(C)C1C=CC(O)CC1)C1C=CC(OC(C)OCCC2CCCCC2)CC1
InChIInChI=1S/C28H48O3/c1-4-24(20-21(2)25-10-14-27(29)15-11-25)26-12-16-28(17-13-26)31-22(3)30-19-18-23-8-6-5-7-9-23/h10,12,14,16,21-29H,4-9,11,13,15,17-20H2,1-3H3
InChIKeyKQYKVEJGNGOVPA-UHFFFAOYSA-N
XLogP7.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol (CID 89374332) is 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol is CCC(CC(C)C1C=CC(O)CC1)C1C=CC(OC(C)OCCC2CCCCC2)CC1.
What is the InChIKey of 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The InChIKey is KQYKVEJGNGOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-4-24(20-21(2)25-10-14-27(29)15-11-25)26-12-16-28(17-13-26)31-22(3)30-19-18-23-8-6-5-7-9-23/h10,12,14,16,21-29H,4-9,11,13,15,17-20H2,1-3H3.
What are the key properties of 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol has a molecular weight of 432.69 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(2-cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 89374332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).