3-propyl-3H-dioxole

C6H10O2 — CID 19989254

IUPAC3-propyl-3H-dioxole
SMILESCCCC1C=COO1
InChIInChI=1S/C6H10O2/c1-2-3-6-4-5-7-8-6/h4-6H,2-3H2,1H3
InChIKeyDDQQKWOJXTXEMM-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.63
Rot. Bonds2

About 3-propyl-3H-dioxole

3-propyl-3H-dioxole (PubChem CID 19989254) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 3-propyl-3H-dioxole.

Molecular Properties

Compound Name3-propyl-3H-dioxole
PubChem CID19989254
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name3-propyl-3H-dioxole
SMILESCCCC1C=COO1
InChIInChI=1S/C6H10O2/c1-2-3-6-4-5-7-8-6/h4-6H,2-3H2,1H3
InChIKeyDDQQKWOJXTXEMM-UHFFFAOYSA-N
XLogP1.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-3H-dioxole?
The IUPAC name of 3-propyl-3H-dioxole (CID 19989254) is 3-propyl-3H-dioxole.
What is the SMILES notation for 3-propyl-3H-dioxole?
The canonical SMILES for 3-propyl-3H-dioxole is CCCC1C=COO1.
What is the InChIKey of 3-propyl-3H-dioxole?
The InChIKey is DDQQKWOJXTXEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-2-3-6-4-5-7-8-6/h4-6H,2-3H2,1H3.
What are the key properties of 3-propyl-3H-dioxole?
3-propyl-3H-dioxole has a molecular weight of 114.14 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-3H-dioxole is sourced from PubChem (CID 19989254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).