4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate

C20H30O4 — CID 22320894

IUPAC4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate
SMILESCCCCCCC(=O)OCCCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C20H30O4/c1-2-3-4-8-13-19(21)22-15-10-9-14-20(23-16-17-24-20)18-11-6-5-7-12-18/h5-7,11-12H,2-4,8-10,13-17H2,1H3
InChIKeyIWZFSRPRDHLHOZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.57
Rot. Bonds11

About 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate

4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate (PubChem CID 22320894) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate.

Molecular Properties

Compound Name4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate
PubChem CID22320894
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate
SMILESCCCCCCC(=O)OCCCCC1(c2ccccc2)OCCO1
InChIInChI=1S/C20H30O4/c1-2-3-4-8-13-19(21)22-15-10-9-14-20(23-16-17-24-20)18-11-6-5-7-12-18/h5-7,11-12H,2-4,8-10,13-17H2,1H3
InChIKeyIWZFSRPRDHLHOZ-UHFFFAOYSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate?
The IUPAC name of 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate (CID 22320894) is 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate.
What is the SMILES notation for 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate?
The canonical SMILES for 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate is CCCCCCC(=O)OCCCCC1(c2ccccc2)OCCO1.
What is the InChIKey of 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate?
The InChIKey is IWZFSRPRDHLHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-8-13-19(21)22-15-10-9-14-20(23-16-17-24-20)18-11-6-5-7-12-18/h5-7,11-12H,2-4,8-10,13-17H2,1H3.
What are the key properties of 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate?
4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate has a molecular weight of 334.46 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1,3-dioxolan-2-yl)butyl heptanoate is sourced from PubChem (CID 22320894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).