2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one

C13H24O3 — CID 176555230

IUPAC2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
SMILESCCCCCCC1OC(=O)C(CC(C)C)O1
InChIInChI=1S/C13H24O3/c1-4-5-6-7-8-12-15-11(9-10(2)3)13(14)16-12/h10-12H,4-9H2,1-3H3
InChIKeyMSSRXIBGIXQMJU-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.27
Rot. Bonds7

About 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one

2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one (PubChem CID 176555230) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
PubChem CID176555230
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
SMILESCCCCCCC1OC(=O)C(CC(C)C)O1
InChIInChI=1S/C13H24O3/c1-4-5-6-7-8-12-15-11(9-10(2)3)13(14)16-12/h10-12H,4-9H2,1-3H3
InChIKeyMSSRXIBGIXQMJU-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.27
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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Related Compounds

(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
CID 101336634
2-(1-Ethylpentyl)-5-methyl-1,3-dioxolan-4-one
CID 296385
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-heptyl-5-methyl
CID 588520
2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)pentan-1-one
CID 134890954
[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
CID 162400089
2-t-Butyl-5-methyl-5-propyl-[1,3]dioxolan-4-one
CID 560195
Boaavkleamhgfv-uhfffaoysa-
CID 13198446
(5S)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
CID 13198447
5-Methyl-2-nonyl-1,3-dioxolan-4-one
CID 12189825
(5R)-2,2-dimethyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
CID 58717472
(5S)-2,2-dimethyl-5-[(2R)-4-methylpentan-2-yl]-1,3-dioxolan-4-one
CID 59696747
2-(Heptan-3-yl)-1,3-dioxolan-4-one
CID 60052664

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The IUPAC name of 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one (CID 176555230) is 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one.
What is the SMILES notation for 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The canonical SMILES for 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one is CCCCCCC1OC(=O)C(CC(C)C)O1.
What is the InChIKey of 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
The InChIKey is MSSRXIBGIXQMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-5-6-7-8-12-15-11(9-10(2)3)13(14)16-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one?
2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one has a molecular weight of 228.33 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 176555230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).