1,4-dioxane;propyl acetate

C9H18O4 — CID 175904489

IUPAC1,4-dioxane;propyl acetate
SMILESC1COCCO1.CCCOC(C)=O
InChIInChI=1S/C5H10O2.C4H8O2/c1-3-4-7-5(2)6;1-2-6-4-3-5-1/h3-4H2,1-2H3;1-4H2
InChIKeyNUHPGFPPAQGQBO-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.99
Rot. Bonds2

About 1,4-dioxane;propyl acetate

1,4-dioxane;propyl acetate (PubChem CID 175904489) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1,4-dioxane;propyl acetate.

Molecular Properties

Compound Name1,4-dioxane;propyl acetate
PubChem CID175904489
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1,4-dioxane;propyl acetate
SMILESC1COCCO1.CCCOC(C)=O
InChIInChI=1S/C5H10O2.C4H8O2/c1-3-4-7-5(2)6;1-2-6-4-3-5-1/h3-4H2,1-2H3;1-4H2
InChIKeyNUHPGFPPAQGQBO-UHFFFAOYSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-dioxane;propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl acetate;hydrate
CID 122690555
butyl acetate;oxolane;propan-2-one
CID 158259250
iron;2-methylpropane;propyl acetate
CID 160750759
propan-1-ol;propyl acetate;hydrate
CID 158673261
octane;propyl acetate
CID 174786724
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
ethane-1,2-diol;ethoxyethane;propyl acetate
CID 87069783
dipropyl oxane-4,4-dicarboxylate
CID 69415052
2-acetyloxyethyl acetate;hexane
CID 137406148
2-butoxyethyl acetate;propyl acetate
CID 19764185
CID 159701402
CID 159701402
CID 159328585
CID 159328585

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;propyl acetate?
The IUPAC name of 1,4-dioxane;propyl acetate (CID 175904489) is 1,4-dioxane;propyl acetate.
What is the SMILES notation for 1,4-dioxane;propyl acetate?
The canonical SMILES for 1,4-dioxane;propyl acetate is C1COCCO1.CCCOC(C)=O.
What is the InChIKey of 1,4-dioxane;propyl acetate?
The InChIKey is NUHPGFPPAQGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H8O2/c1-3-4-7-5(2)6;1-2-6-4-3-5-1/h3-4H2,1-2H3;1-4H2.
What are the key properties of 1,4-dioxane;propyl acetate?
1,4-dioxane;propyl acetate has a molecular weight of 190.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;propyl acetate is sourced from PubChem (CID 175904489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).