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

C30H42O7 — CID 145136004

IUPAC4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
SMILESCC.O=C(OCCCCC1OCCO1)C(c1ccccc1)c1cccc(OCCCCC2OCCO2)c1
InChIInChI=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
InChIKeySRBKMNSQCXELKB-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.85
Rot. Bonds14

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 Name4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
PubChem CID145136004
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name4-(1,3-dioxolan-2-yl)butyl 2-[3-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-phenylacetate;ethane
SMILESCC.O=C(OCCCCC1OCCO1)C(c1ccccc1)c1cccc(OCCCCC2OCCO2)c1
InChIInChI=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
InChIKeySRBKMNSQCXELKB-UHFFFAOYSA-N
XLogP5.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).