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

C27H46O3 — CID 89374335

IUPAC4-[4-[4-[1-(cyclohexylmethoxy)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)OCC2CCCCC2)CC1
InChIInChI=1S/C27H46O3/c1-4-23(18-20(2)24-10-14-26(28)15-11-24)25-12-16-27(17-13-25)30-21(3)29-19-22-8-6-5-7-9-22/h10,12,14,16,20-28H,4-9,11,13,15,17-19H2,1-3H3
InChIKeyWXIZXQDORUSIOK-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.66
Rot. Bonds10

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

4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol (PubChem CID 89374335) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
PubChem CID89374335
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name4-[4-[4-[1-(cyclohexylmethoxy)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)OCC2CCCCC2)CC1
InChIInChI=1S/C27H46O3/c1-4-23(18-20(2)24-10-14-26(28)15-11-24)25-12-16-27(17-13-25)30-21(3)29-19-22-8-6-5-7-9-22/h10,12,14,16,20-28H,4-9,11,13,15,17-19H2,1-3H3
InChIKeyWXIZXQDORUSIOK-UHFFFAOYSA-N
XLogP6.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.66
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-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol (CID 89374335) is 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 4-[4-[4-[1-(cyclohexylmethoxy)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)OCC2CCCCC2)CC1.
What is the InChIKey of 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
The InChIKey is WXIZXQDORUSIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-4-23(18-20(2)24-10-14-26(28)15-11-24)25-12-16-27(17-13-25)30-21(3)29-19-22-8-6-5-7-9-22/h10,12,14,16,20-28H,4-9,11,13,15,17-19H2,1-3H3.
What are the key properties of 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol?
4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol has a molecular weight of 418.66 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 89374335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).