1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane

C38H54O9 — CID 157113837

IUPAC1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane
SMILESC1CCOC1.C=C(C)C(=O)OCC1CO1.C=Cc1ccc(OC)cc1.CCC(C)(CC(C)c1ccc(OC)cc1)C(=O)OCC1CO1
InChIInChI=1S/C18H26O4.C9H10O.C7H10O3.C4H8O/c1-5-18(3,17(19)22-12-16-11-21-16)10-13(2)14-6-8-15(20-4)9-7-14;1-3-8-4-6-9(10-2)7-5-8;1-5(2)7(8)10-4-6-3-9-6;1-2-4-5-3-1/h6-9,13,16H,5,10-12H2,1-4H3;3-7H,1H2,2H3;6H,1,3-4H2,2H3;1-4H2
InChIKeyAHDUVWASGSBBCU-UHFFFAOYSA-N
MW654.84 g/mol
LogP7.19
Rot. Bonds13

About 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane

1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane (PubChem CID 157113837) has the molecular formula C38H54O9 and a molecular weight of 654.84 g/mol. Its IUPAC name is 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane.

Molecular Properties

Compound Name1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane
PubChem CID157113837
Molecular FormulaC38H54O9
Molecular Weight654.84 g/mol
Exact Mass654.38
IUPAC Name1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane
SMILESC1CCOC1.C=C(C)C(=O)OCC1CO1.C=Cc1ccc(OC)cc1.CCC(C)(CC(C)c1ccc(OC)cc1)C(=O)OCC1CO1
InChIInChI=1S/C18H26O4.C9H10O.C7H10O3.C4H8O/c1-5-18(3,17(19)22-12-16-11-21-16)10-13(2)14-6-8-15(20-4)9-7-14;1-3-8-4-6-9(10-2)7-5-8;1-5(2)7(8)10-4-6-3-9-6;1-2-4-5-3-1/h6-9,13,16H,5,10-12H2,1-4H3;3-7H,1H2,2H3;6H,1,3-4H2,2H3;1-4H2
InChIKeyAHDUVWASGSBBCU-UHFFFAOYSA-N
XLogP7.19
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane?
The IUPAC name of 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane (CID 157113837) is 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane.
What is the SMILES notation for 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane?
The canonical SMILES for 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane is C1CCOC1.C=C(C)C(=O)OCC1CO1.C=Cc1ccc(OC)cc1.CCC(C)(CC(C)c1ccc(OC)cc1)C(=O)OCC1CO1.
What is the InChIKey of 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane?
The InChIKey is AHDUVWASGSBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4.C9H10O.C7H10O3.C4H8O/c1-5-18(3,17(19)22-12-16-11-21-16)10-13(2)14-6-8-15(20-4)9-7-14;1-3-8-4-6-9(10-2)7-5-8;1-5(2)7(8)10-4-6-3-9-6;1-2-4-5-3-1/h6-9,13,16H,5,10-12H2,1-4H3;3-7H,1H2,2H3;6H,1,3-4H2,2H3;1-4H2.
What are the key properties of 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane?
1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane has a molecular weight of 654.84 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane is sourced from PubChem (CID 157113837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).