4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane

C30H42O7 — CID 145136004

About 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane

4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane (PubChem CID 145136004) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane.

Molecular Properties

• Compound Name: 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
• PubChem CID: 145136004
• Molecular Formula: C30H42O7
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.29
• IUPAC Name: 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
• SMILES: CC.O=C(OCCCCC1OCCO1)C(c1ccccc1)c1cccc(OCCCCC2OCCO2)c1
• InChI: InChI=1S/C28H36O7.C2H6/c29-28(35-16-7-5-14-26-33-19-20-34-26)27(22-9-2-1-3-10-22)23-11-8-12-24(21-23)30-15-6-4-13-25-31-17-18-32-25;1-2/h1-3,8-12,21,25-27H,4-7,13-20H2;1-2H3
• InChIKey: SRBKMNSQCXELKB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane?

The IUPAC name of 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane (CID 145136004) is 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane.

What is the SMILES notation for 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane?

The canonical SMILES for 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane is CC.O=C(OCCCCC1OCCO1)C(c1ccccc1)c1cccc(OCCCCC2OCCO2)c1.

What is the InChIKey of 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane?

The InChIKey is SRBKMNSQCXELKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O7.C2H6/c29-28(35-16-7-5-14-26-33-19-20-34-26)27(22-9-2-1-3-10-22)23-11-8-12-24(21-23)30-15-6-4-13-25-31-17-18-32-25;1-2/h1-3,8-12,21,25-27H,4-7,13-20H2;1-2H3.

What are the key properties of 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane?

4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane has a molecular weight of 514.66 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane is sourced from PubChem (CID 145136004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).