5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate

C18H26O4 — CID 23583379

IUPAC5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate
SMILESCCC1(c2ccc(CCCCCOC(C)=O)cc2)OCCO1
InChIInChI=1S/C18H26O4/c1-3-18(21-13-14-22-18)17-10-8-16(9-11-17)7-5-4-6-12-20-15(2)19/h8-11H,3-7,12-14H2,1-2H3
InChIKeyDESCWGXEAOFEND-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.57
Rot. Bonds8

About 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate

5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate (PubChem CID 23583379) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate.

Molecular Properties

Compound Name5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate
PubChem CID23583379
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate
SMILESCCC1(c2ccc(CCCCCOC(C)=O)cc2)OCCO1
InChIInChI=1S/C18H26O4/c1-3-18(21-13-14-22-18)17-10-8-16(9-11-17)7-5-4-6-12-20-15(2)19/h8-11H,3-7,12-14H2,1-2H3
InChIKeyDESCWGXEAOFEND-UHFFFAOYSA-N
XLogP3.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.57
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 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate?
The IUPAC name of 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate (CID 23583379) is 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate.
What is the SMILES notation for 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate?
The canonical SMILES for 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate is CCC1(c2ccc(CCCCCOC(C)=O)cc2)OCCO1.
What is the InChIKey of 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate?
The InChIKey is DESCWGXEAOFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-18(21-13-14-22-18)17-10-8-16(9-11-17)7-5-4-6-12-20-15(2)19/h8-11H,3-7,12-14H2,1-2H3.
What are the key properties of 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate?
5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate has a molecular weight of 306.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethyl-1,3-dioxolan-2-yl)phenyl]pentyl acetate is sourced from PubChem (CID 23583379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).