4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one

C17H30O3 — CID 139456403

IUPAC4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one
SMILESCCCCCCC(C)(CCCCC)Cc1coc(=O)o1
InChIInChI=1S/C17H30O3/c1-4-6-8-10-12-17(3,11-9-7-5-2)13-15-14-19-16(18)20-15/h14H,4-13H2,1-3H3
InChIKeyGAVFSHXYNYFEOS-UHFFFAOYSA-N
MW282.42 g/mol
LogP5.33
Rot. Bonds11

About 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one

4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one (PubChem CID 139456403) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one
PubChem CID139456403
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one
SMILESCCCCCCC(C)(CCCCC)Cc1coc(=O)o1
InChIInChI=1S/C17H30O3/c1-4-6-8-10-12-17(3,11-9-7-5-2)13-15-14-19-16(18)20-15/h14H,4-13H2,1-3H3
InChIKeyGAVFSHXYNYFEOS-UHFFFAOYSA-N
XLogP5.33
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one?
The IUPAC name of 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one (CID 139456403) is 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one is CCCCCCC(C)(CCCCC)Cc1coc(=O)o1.
What is the InChIKey of 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one?
The InChIKey is GAVFSHXYNYFEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-6-8-10-12-17(3,11-9-7-5-2)13-15-14-19-16(18)20-15/h14H,4-13H2,1-3H3.
What are the key properties of 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one?
4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one has a molecular weight of 282.42 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2-pentyloctyl)-1,3-dioxol-2-one is sourced from PubChem (CID 139456403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).