2-nonyl-1,3-dioxole

C12H22O2 — CID 70177153

IUPAC2-nonyl-1,3-dioxole
SMILESCCCCCCCCCC1OC=CO1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-12H,2-9H2,1H3
InChIKeyXCMPEQSRQSVCBA-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.97
Rot. Bonds8

About 2-nonyl-1,3-dioxole

2-nonyl-1,3-dioxole (PubChem CID 70177153) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-nonyl-1,3-dioxole.

Molecular Properties

Compound Name2-nonyl-1,3-dioxole
PubChem CID70177153
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-nonyl-1,3-dioxole
SMILESCCCCCCCCCC1OC=CO1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-12H,2-9H2,1H3
InChIKeyXCMPEQSRQSVCBA-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.97
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 2-nonyl-1,3-dioxole?
The IUPAC name of 2-nonyl-1,3-dioxole (CID 70177153) is 2-nonyl-1,3-dioxole.
What is the SMILES notation for 2-nonyl-1,3-dioxole?
The canonical SMILES for 2-nonyl-1,3-dioxole is CCCCCCCCCC1OC=CO1.
What is the InChIKey of 2-nonyl-1,3-dioxole?
The InChIKey is XCMPEQSRQSVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12-13-10-11-14-12/h10-12H,2-9H2,1H3.
What are the key properties of 2-nonyl-1,3-dioxole?
2-nonyl-1,3-dioxole has a molecular weight of 198.31 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-1,3-dioxole is sourced from PubChem (CID 70177153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).