ethane;bis(2-ethyloxirane);3-phenylpropylbenzene

C27H44O2 — CID 159337252

IUPACethane;bis(2-ethyloxirane);3-phenylpropylbenzene
SMILESCC.CC.CCC1CO1.CCC1CO1.c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C15H16.2C4H8O.2C2H6/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;2*1-2-4-3-5-4;2*1-2/h1-6,8-11H,7,12-13H2;2*4H,2-3H2,1H3;2*1-2H3
InChIKeyLFRSQHFNZGINFH-UHFFFAOYSA-N
MW400.65 g/mol
LogP7.50
Rot. Bonds6

About ethane;bis(2-ethyloxirane);3-phenylpropylbenzene

ethane;bis(2-ethyloxirane);3-phenylpropylbenzene (PubChem CID 159337252) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is ethane;bis(2-ethyloxirane);3-phenylpropylbenzene.

Molecular Properties

Compound Nameethane;bis(2-ethyloxirane);3-phenylpropylbenzene
PubChem CID159337252
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Nameethane;bis(2-ethyloxirane);3-phenylpropylbenzene
SMILESCC.CC.CCC1CO1.CCC1CO1.c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C15H16.2C4H8O.2C2H6/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;2*1-2-4-3-5-4;2*1-2/h1-6,8-11H,7,12-13H2;2*4H,2-3H2,1H3;2*1-2H3
InChIKeyLFRSQHFNZGINFH-UHFFFAOYSA-N
XLogP7.50
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethane;bis(2-ethyloxirane);3-phenylpropylbenzene?
The IUPAC name of ethane;bis(2-ethyloxirane);3-phenylpropylbenzene (CID 159337252) is ethane;bis(2-ethyloxirane);3-phenylpropylbenzene.
What is the SMILES notation for ethane;bis(2-ethyloxirane);3-phenylpropylbenzene?
The canonical SMILES for ethane;bis(2-ethyloxirane);3-phenylpropylbenzene is CC.CC.CCC1CO1.CCC1CO1.c1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of ethane;bis(2-ethyloxirane);3-phenylpropylbenzene?
The InChIKey is LFRSQHFNZGINFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.2C4H8O.2C2H6/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;2*1-2-4-3-5-4;2*1-2/h1-6,8-11H,7,12-13H2;2*4H,2-3H2,1H3;2*1-2H3.
What are the key properties of ethane;bis(2-ethyloxirane);3-phenylpropylbenzene?
ethane;bis(2-ethyloxirane);3-phenylpropylbenzene has a molecular weight of 400.65 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-ethyloxirane);3-phenylpropylbenzene is sourced from PubChem (CID 159337252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).