1,1,2-tris(1-ethenoxybutyl)cyclohexane

C24H42O3 — CID 67110099

IUPAC1,1,2-tris(1-ethenoxybutyl)cyclohexane
SMILESC=COC(CCC)C1CCCCC1(C(CCC)OC=C)C(CCC)OC=C
InChIInChI=1S/C24H42O3/c1-7-15-21(25-10-4)20-18-13-14-19-24(20,22(16-8-2)26-11-5)23(17-9-3)27-12-6/h10-12,20-23H,4-9,13-19H2,1-3H3
InChIKeyLTLQRAVOFDUUCF-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.15
Rot. Bonds15

About 1,1,2-tris(1-ethenoxybutyl)cyclohexane

1,1,2-tris(1-ethenoxybutyl)cyclohexane (PubChem CID 67110099) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 1,1,2-tris(1-ethenoxybutyl)cyclohexane.

Molecular Properties

Compound Name1,1,2-tris(1-ethenoxybutyl)cyclohexane
PubChem CID67110099
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name1,1,2-tris(1-ethenoxybutyl)cyclohexane
SMILESC=COC(CCC)C1CCCCC1(C(CCC)OC=C)C(CCC)OC=C
InChIInChI=1S/C24H42O3/c1-7-15-21(25-10-4)20-18-13-14-19-24(20,22(16-8-2)26-11-5)23(17-9-3)27-12-6/h10-12,20-23H,4-9,13-19H2,1-3H3
InChIKeyLTLQRAVOFDUUCF-UHFFFAOYSA-N
XLogP7.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(1-ethenoxybutyl)cyclohexane?
The IUPAC name of 1,1,2-tris(1-ethenoxybutyl)cyclohexane (CID 67110099) is 1,1,2-tris(1-ethenoxybutyl)cyclohexane.
What is the SMILES notation for 1,1,2-tris(1-ethenoxybutyl)cyclohexane?
The canonical SMILES for 1,1,2-tris(1-ethenoxybutyl)cyclohexane is C=COC(CCC)C1CCCCC1(C(CCC)OC=C)C(CCC)OC=C.
What is the InChIKey of 1,1,2-tris(1-ethenoxybutyl)cyclohexane?
The InChIKey is LTLQRAVOFDUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-7-15-21(25-10-4)20-18-13-14-19-24(20,22(16-8-2)26-11-5)23(17-9-3)27-12-6/h10-12,20-23H,4-9,13-19H2,1-3H3.
What are the key properties of 1,1,2-tris(1-ethenoxybutyl)cyclohexane?
1,1,2-tris(1-ethenoxybutyl)cyclohexane has a molecular weight of 378.60 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(1-ethenoxybutyl)cyclohexane is sourced from PubChem (CID 67110099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).