4-hexyl-1,3-dioxolane

C9H18O2 — CID 13264699

IUPAC4-hexyl-1,3-dioxolane
SMILESCCCCCCC1COCO1
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-9-7-10-8-11-9/h9H,2-8H2,1H3
InChIKeyXCHIZZBEJDCLCP-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.33
Rot. Bonds5

About 4-hexyl-1,3-dioxolane

4-hexyl-1,3-dioxolane (PubChem CID 13264699) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-hexyl-1,3-dioxolane.

Molecular Properties

Compound Name4-hexyl-1,3-dioxolane
PubChem CID13264699
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-hexyl-1,3-dioxolane
SMILESCCCCCCC1COCO1
InChIInChI=1S/C9H18O2/c1-2-3-4-5-6-9-7-10-8-11-9/h9H,2-8H2,1H3
InChIKeyXCHIZZBEJDCLCP-UHFFFAOYSA-N
XLogP2.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.33
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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Related Compounds

Heptanal propyleneglycol acetal
CID 20357
4-Methyl-2-pentyl-1,3-dioxolane
CID 15336
2-Hexyl-4,5-dimethyl-1,3-dioxolane
CID 94886
Formaldehyde cyclododecyl ethyl acetal
CID 94111
Nonanal propyleneglycol acetal
CID 95572
Octanal propyleneglycol acetal
CID 560109
Decanal propylene glycol acetal
CID 95397
2-Decyl-4-methyl-1,3-dioxolane
CID 229153
2-Hexyl-1,3-dioxolane
CID 74360
4-Butyldioxolane
CID 126446
1,3-Dioxolane, 2-heptyl-
CID 78067
Cyclododecane, (methoxymethoxy)-
CID 162061

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1,3-dioxolane?
The IUPAC name of 4-hexyl-1,3-dioxolane (CID 13264699) is 4-hexyl-1,3-dioxolane.
What is the SMILES notation for 4-hexyl-1,3-dioxolane?
The canonical SMILES for 4-hexyl-1,3-dioxolane is CCCCCCC1COCO1.
What is the InChIKey of 4-hexyl-1,3-dioxolane?
The InChIKey is XCHIZZBEJDCLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-4-5-6-9-7-10-8-11-9/h9H,2-8H2,1H3.
What are the key properties of 4-hexyl-1,3-dioxolane?
4-hexyl-1,3-dioxolane has a molecular weight of 158.24 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,3-dioxolane is sourced from PubChem (CID 13264699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).