2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one

C15H28O3 — CID 588520

IUPAC2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one
SMILESCCCCCCCC1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C15H28O3/c1-6-7-8-9-10-11-15(5)12(16)17-13(18-15)14(2,3)4/h13H,6-11H2,1-5H3
InChIKeyUMKNQIWNOSVAKC-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.05
Rot. Bonds6

About 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one

2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one (PubChem CID 588520) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one
PubChem CID588520
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one
SMILESCCCCCCCC1(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C15H28O3/c1-6-7-8-9-10-11-15(5)12(16)17-13(18-15)14(2,3)4/h13H,6-11H2,1-5H3
InChIKeyUMKNQIWNOSVAKC-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.05
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
1,3-Dioxolan-4-one, 2-t-butyl-5-methyl-5-(4,4-dimethoxypentyl)-
CID 538301
2-t-Butyl-5-methyl-5-propyl-[1,3]dioxolan-4-one
CID 560195
2-(1-Ethoxyethoxy)-2-ethyldodecaneperoxoic acid
CID 87091564
2-Tert-butyl-5-heptyl-5-methyl-1,3-dioxolane-4-carbaldehyde
CID 174976078
2-Hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
CID 176555230
2,2-dimethyl-5-[(2R)-10-methylundecan-2-yl]-1,3-dioxolan-4-one
CID 177737945
Tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate
CID 178080910
(2-Methyl-4-oxo-1,3-dioxaspiro[4.5]decan-2-yl)methyl acetate
CID 249216
Ethyl 2-methyl-4-oxo-1,3-dioxaspiro[4.5]decane-2-carboxylate
CID 249217
(5S)-5-cyclohexyl-2-methyl-1,3-dioxolan-4-one
CID 10419871
(2S,5S)-2-tert-butyl-5-hexyl-1,3-dioxolan-4-one
CID 12088397

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one (CID 588520) is 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one is CCCCCCCC1(C)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one?
The InChIKey is UMKNQIWNOSVAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-6-7-8-9-10-11-15(5)12(16)17-13(18-15)14(2,3)4/h13H,6-11H2,1-5H3.
What are the key properties of 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one?
2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one has a molecular weight of 256.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-heptyl-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).