ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate

C28H44O2 — CID 166480862

IUPACethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate
SMILESCCC1CC1.CCC1CO1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.O
InChIInChI=1S/C19H24.C5H10.C4H8O.H2O/c1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;1-2-5-3-4-5;1-2-4-3-5-4;/h7-10H,11H2,1-6H3;5H,2-4H2,1H3;4H,2-3H2,1H3;1H2
InChIKeyOYKGHAGBYOTTSV-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.90
Rot. Bonds4

About ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate

ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate (PubChem CID 166480862) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate.

Molecular Properties

Compound Nameethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate
PubChem CID166480862
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Nameethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate
SMILESCCC1CC1.CCC1CO1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.O
InChIInChI=1S/C19H24.C5H10.C4H8O.H2O/c1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;1-2-5-3-4-5;1-2-4-3-5-4;/h7-10H,11H2,1-6H3;5H,2-4H2,1H3;4H,2-3H2,1H3;1H2
InChIKeyOYKGHAGBYOTTSV-UHFFFAOYSA-N
XLogP6.90
TPSA44.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.90
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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Frequently Asked Questions

What is the IUPAC name of ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate?
The IUPAC name of ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate (CID 166480862) is ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate.
What is the SMILES notation for ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate?
The canonical SMILES for ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate is CCC1CC1.CCC1CO1.Cc1cc(Cc2cc(C)c(C)c(C)c2)cc(C)c1C.O.
What is the InChIKey of ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate?
The InChIKey is OYKGHAGBYOTTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24.C5H10.C4H8O.H2O/c1-12-7-18(8-13(2)16(12)5)11-19-9-14(3)17(6)15(4)10-19;1-2-5-3-4-5;1-2-4-3-5-4;/h7-10H,11H2,1-6H3;5H,2-4H2,1H3;4H,2-3H2,1H3;1H2.
What are the key properties of ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate?
ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate has a molecular weight of 412.66 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcyclopropane;2-ethyloxirane;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;hydrate is sourced from PubChem (CID 166480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).