ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene

C38H78O5 — CID 161455652

About ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene

ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene (PubChem CID 161455652) has the molecular formula C38H78O5 and a molecular weight of 615.04 g/mol. Its IUPAC name is ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene.

Molecular Properties

• Compound Name: ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene
• PubChem CID: 161455652
• Molecular Formula: C38H78O5
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.58
• IUPAC Name: ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene
• SMILES: C.C.C.C.C.C.C.C=C(C)C(=O)OCC.C=CC.CC.CCOC1CO1.CCOc1ccccc1.CCc1ccccc1
• InChI: InChI=1S/C8H10O.C8H10.C6H10O2.C4H8O2.C3H6.C2H6.7CH4/c1-2-9-8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8;1-4-8-6(7)5(2)3;1-2-5-4-3-6-4;1-3-2;1-2;;;;;;;/h3-7H,2H2,1H3;3-7H,2H2,1H3;2,4H2,1,3H3;4H,2-3H2,1H3;3H,1H2,2H3;1-2H3;7*1H4
• InChIKey: WBCSIFBQDUMYPO-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene?

The IUPAC name of ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene (CID 161455652) is ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene.

What is the SMILES notation for ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene?

The canonical SMILES for ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene is C.C.C.C.C.C.C.C=C(C)C(=O)OCC.C=CC.CC.CCOC1CO1.CCOc1ccccc1.CCc1ccccc1.

What is the InChIKey of ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene?

The InChIKey is WBCSIFBQDUMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H10.C6H10O2.C4H8O2.C3H6.C2H6.7CH4/c1-2-9-8-6-4-3-5-7-8;1-2-8-6-4-3-5-7-8;1-4-8-6(7)5(2)3;1-2-5-4-3-6-4;1-3-2;1-2;;;;;;;/h3-7H,2H2,1H3;3-7H,2H2,1H3;2,4H2,1,3H3;4H,2-3H2,1H3;3H,1H2,2H3;1-2H3;7*1H4.

What are the key properties of ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene?

ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene has a molecular weight of 615.04 g/mol, XLogP of 12.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethoxybenzene;2-ethoxyoxirane;ethylbenzene;ethyl 2-methylprop-2-enoate;methane;prop-1-ene is sourced from PubChem (CID 161455652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).