1,3-bis(2-ethylhexyl)cyclohexane;oxirane

C24H48O — CID 88727038

IUPAC1,3-bis(2-ethylhexyl)cyclohexane;oxirane
SMILESC1CO1.CCCCC(CC)CC1CCCC(CC(CC)CCCC)C1
InChIInChI=1S/C22H44.C2H4O/c1-5-9-12-19(7-3)16-21-14-11-15-22(18-21)17-20(8-4)13-10-6-2;1-2-3-1/h19-22H,5-18H2,1-4H3;1-2H2
InChIKeySGPNDTNXZRIRCV-UHFFFAOYSA-N
MW352.65 g/mol
LogP8.02
Rot. Bonds12

About 1,3-bis(2-ethylhexyl)cyclohexane;oxirane

1,3-bis(2-ethylhexyl)cyclohexane;oxirane (PubChem CID 88727038) has the molecular formula C24H48O and a molecular weight of 352.65 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexyl)cyclohexane;oxirane.

Molecular Properties

Compound Name1,3-bis(2-ethylhexyl)cyclohexane;oxirane
PubChem CID88727038
Molecular FormulaC24H48O
Molecular Weight352.65 g/mol
Exact Mass352.37
IUPAC Name1,3-bis(2-ethylhexyl)cyclohexane;oxirane
SMILESC1CO1.CCCCC(CC)CC1CCCC(CC(CC)CCCC)C1
InChIInChI=1S/C22H44.C2H4O/c1-5-9-12-19(7-3)16-21-14-11-15-22(18-21)17-20(8-4)13-10-6-2;1-2-3-1/h19-22H,5-18H2,1-4H3;1-2H2
InChIKeySGPNDTNXZRIRCV-UHFFFAOYSA-N
XLogP8.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylhexyl)oxetane
CID 158420180
3-(2-ethylhexyl)azepane
CID 104680647
1-cyclopentyl-4-ethyloctan-2-amine
CID 115806470
2-(2-ethylhexyl)-N-methylcyclopentan-1-amine
CID 63400350
1,3-diethylcyclohexane;hexane;3-methylheptane
CID 164992405
2-propylpentylcyclobutane
CID 123848725
1-(7-ethyl-15-methyl-2-propylheptadecyl)-3-methylcyclohexane
CID 178080856
ethane;ethylcyclobutane;3-ethylhexane
CID 143637843
1-(7-ethyl-15-iodo-2-propylheptadecyl)-3-methylcyclohexane
CID 178080854
2-(cyclopropylmethyl)pentylcyclobutane
CID 57282892
2-(2-ethylhexyl)cyclopentane-1-carboxylic acid
CID 81008544
(1-cyclohexyl-4-ethyloctan-2-yl)hydrazine
CID 105288306

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethylhexyl)cyclohexane;oxirane?
The IUPAC name of 1,3-bis(2-ethylhexyl)cyclohexane;oxirane (CID 88727038) is 1,3-bis(2-ethylhexyl)cyclohexane;oxirane.
What is the SMILES notation for 1,3-bis(2-ethylhexyl)cyclohexane;oxirane?
The canonical SMILES for 1,3-bis(2-ethylhexyl)cyclohexane;oxirane is C1CO1.CCCCC(CC)CC1CCCC(CC(CC)CCCC)C1.
What is the InChIKey of 1,3-bis(2-ethylhexyl)cyclohexane;oxirane?
The InChIKey is SGPNDTNXZRIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44.C2H4O/c1-5-9-12-19(7-3)16-21-14-11-15-22(18-21)17-20(8-4)13-10-6-2;1-2-3-1/h19-22H,5-18H2,1-4H3;1-2H2.
What are the key properties of 1,3-bis(2-ethylhexyl)cyclohexane;oxirane?
1,3-bis(2-ethylhexyl)cyclohexane;oxirane has a molecular weight of 352.65 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-ethylhexyl)cyclohexane;oxirane is sourced from PubChem (CID 88727038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).