4-methyl-2-pentyl-1,3-dioxole

C9H16O2 — CID 13058517

IUPAC4-methyl-2-pentyl-1,3-dioxole
SMILESCCCCCC1OC=C(C)O1
InChIInChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h7,9H,3-6H2,1-2H3
InChIKeyLWDYOSZDMFKLFJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.80
Rot. Bonds4

About 4-methyl-2-pentyl-1,3-dioxole

4-methyl-2-pentyl-1,3-dioxole (PubChem CID 13058517) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-methyl-2-pentyl-1,3-dioxole.

Molecular Properties

Compound Name4-methyl-2-pentyl-1,3-dioxole
PubChem CID13058517
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-methyl-2-pentyl-1,3-dioxole
SMILESCCCCCC1OC=C(C)O1
InChIInChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h7,9H,3-6H2,1-2H3
InChIKeyLWDYOSZDMFKLFJ-UHFFFAOYSA-N
XLogP2.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-2-pentyl-1,3-dioxole?
The IUPAC name of 4-methyl-2-pentyl-1,3-dioxole (CID 13058517) is 4-methyl-2-pentyl-1,3-dioxole.
What is the SMILES notation for 4-methyl-2-pentyl-1,3-dioxole?
The canonical SMILES for 4-methyl-2-pentyl-1,3-dioxole is CCCCCC1OC=C(C)O1.
What is the InChIKey of 4-methyl-2-pentyl-1,3-dioxole?
The InChIKey is LWDYOSZDMFKLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-6-9-10-7-8(2)11-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2-pentyl-1,3-dioxole?
4-methyl-2-pentyl-1,3-dioxole has a molecular weight of 156.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentyl-1,3-dioxole is sourced from PubChem (CID 13058517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).