1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol

C27H50O3 — CID 123495324

IUPAC1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol
SMILESCCC(C)(C)CC(C1C=CC(OCC(O)OC2(CC)CCCCC2)CC1)C(C)(C)C
InChIInChI=1S/C27H50O3/c1-8-26(6,7)19-23(25(3,4)5)21-13-15-22(16-14-21)29-20-24(28)30-27(9-2)17-11-10-12-18-27/h13,15,21-24,28H,8-12,14,16-20H2,1-7H3
InChIKeyIGLUWRZJDPLKKU-UHFFFAOYSA-N
MW422.69 g/mol
LogP7.27
Rot. Bonds10

About 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol

1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol (PubChem CID 123495324) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol.

Molecular Properties

Compound Name1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol
PubChem CID123495324
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Name1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol
SMILESCCC(C)(C)CC(C1C=CC(OCC(O)OC2(CC)CCCCC2)CC1)C(C)(C)C
InChIInChI=1S/C27H50O3/c1-8-26(6,7)19-23(25(3,4)5)21-13-15-22(16-14-21)29-20-24(28)30-27(9-2)17-11-10-12-18-27/h13,15,21-24,28H,8-12,14,16-20H2,1-7H3
InChIKeyIGLUWRZJDPLKKU-UHFFFAOYSA-N
XLogP7.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 57.27
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 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol?
The IUPAC name of 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol (CID 123495324) is 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol.
What is the SMILES notation for 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol?
The canonical SMILES for 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol is CCC(C)(C)CC(C1C=CC(OCC(O)OC2(CC)CCCCC2)CC1)C(C)(C)C.
What is the InChIKey of 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol?
The InChIKey is IGLUWRZJDPLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3/c1-8-26(6,7)19-23(25(3,4)5)21-13-15-22(16-14-21)29-20-24(28)30-27(9-2)17-11-10-12-18-27/h13,15,21-24,28H,8-12,14,16-20H2,1-7H3.
What are the key properties of 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol?
1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol has a molecular weight of 422.69 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclohexyl)oxy-2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyethanol is sourced from PubChem (CID 123495324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).