2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol

C28H52O3 — CID 123507862

IUPAC2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol
SMILESCCC=C(C=CCOCC(O)OC1(CC)CCCCC1)C(CC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C28H52O3/c1-9-16-23(24(26(4,5)6)21-27(7,8)10-2)17-15-20-30-22-25(29)31-28(11-3)18-13-12-14-19-28/h15-17,24-25,29H,9-14,18-22H2,1-8H3
InChIKeyDHJXPSHYVXQNTJ-UHFFFAOYSA-N
MW436.72 g/mol
LogP7.83
Rot. Bonds13

About 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol

2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol (PubChem CID 123507862) has the molecular formula C28H52O3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol.

Molecular Properties

Compound Name2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol
PubChem CID123507862
Molecular FormulaC28H52O3
Molecular Weight436.72 g/mol
Exact Mass436.39
IUPAC Name2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol
SMILESCCC=C(C=CCOCC(O)OC1(CC)CCCCC1)C(CC(C)(C)CC)C(C)(C)C
InChIInChI=1S/C28H52O3/c1-9-16-23(24(26(4,5)6)21-27(7,8)10-2)17-15-20-30-22-25(29)31-28(11-3)18-13-12-14-19-28/h15-17,24-25,29H,9-14,18-22H2,1-8H3
InChIKeyDHJXPSHYVXQNTJ-UHFFFAOYSA-N
XLogP7.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol?
The IUPAC name of 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol (CID 123507862) is 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol.
What is the SMILES notation for 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol?
The canonical SMILES for 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol is CCC=C(C=CCOCC(O)OC1(CC)CCCCC1)C(CC(C)(C)CC)C(C)(C)C.
What is the InChIKey of 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol?
The InChIKey is DHJXPSHYVXQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O3/c1-9-16-23(24(26(4,5)6)21-27(7,8)10-2)17-15-20-30-22-25(29)31-28(11-3)18-13-12-14-19-28/h15-17,24-25,29H,9-14,18-22H2,1-8H3.
What are the key properties of 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol?
2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol has a molecular weight of 436.72 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-7,7-dimethyl-4-propylidenenon-2-enoxy)-1-(1-ethylcyclohexyl)oxyethanol is sourced from PubChem (CID 123507862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).