acetic acid;3-butyl-3H-dioxole

C9H16O4 — CID 175398843

IUPACacetic acid;3-butyl-3H-dioxole
SMILESCC(=O)O.CCCCC1C=COO1
InChIInChI=1S/C7H12O2.C2H4O2/c1-2-3-4-7-5-6-8-9-7;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyHCAWTZULPUTLBO-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.11
Rot. Bonds3

About acetic acid;3-butyl-3H-dioxole

acetic acid;3-butyl-3H-dioxole (PubChem CID 175398843) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is acetic acid;3-butyl-3H-dioxole.

Molecular Properties

Compound Nameacetic acid;3-butyl-3H-dioxole
PubChem CID175398843
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameacetic acid;3-butyl-3H-dioxole
SMILESCC(=O)O.CCCCC1C=COO1
InChIInChI=1S/C7H12O2.C2H4O2/c1-2-3-4-7-5-6-8-9-7;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4)
InChIKeyHCAWTZULPUTLBO-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-butyl-3H-dioxole?
The IUPAC name of acetic acid;3-butyl-3H-dioxole (CID 175398843) is acetic acid;3-butyl-3H-dioxole.
What is the SMILES notation for acetic acid;3-butyl-3H-dioxole?
The canonical SMILES for acetic acid;3-butyl-3H-dioxole is CC(=O)O.CCCCC1C=COO1.
What is the InChIKey of acetic acid;3-butyl-3H-dioxole?
The InChIKey is HCAWTZULPUTLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C2H4O2/c1-2-3-4-7-5-6-8-9-7;1-2(3)4/h5-7H,2-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-butyl-3H-dioxole?
acetic acid;3-butyl-3H-dioxole has a molecular weight of 188.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-butyl-3H-dioxole is sourced from PubChem (CID 175398843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).