2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one

C15H28O5 — CID 538301

IUPAC2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one
SMILESCOC(C)(CCCC1(C)OC(C(C)(C)C)OC1=O)OC
InChIInChI=1S/C15H28O5/c1-13(2,3)12-19-11(16)14(4,20-12)9-8-10-15(5,17-6)18-7/h12H,8-10H2,1-7H3
InChIKeyWXVDYTOHLAOJPQ-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.87
Rot. Bonds6

About 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one

2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one (PubChem CID 538301) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one
PubChem CID538301
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one
SMILESCOC(C)(CCCC1(C)OC(C(C)(C)C)OC1=O)OC
InChIInChI=1S/C15H28O5/c1-13(2,3)12-19-11(16)14(4,20-12)9-8-10-15(5,17-6)18-7/h12H,8-10H2,1-7H3
InChIKeyWXVDYTOHLAOJPQ-UHFFFAOYSA-N
XLogP2.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-heptyl-5-methyl
CID 588520
Methyl 2-methoxy-5-propan-2-yloxolane-2-carboxylate
CID 13052825
methyl 5-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]pentanoate
CID 101336635

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one (CID 538301) is 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one is COC(C)(CCCC1(C)OC(C(C)(C)C)OC1=O)OC.
What is the InChIKey of 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one?
The InChIKey is WXVDYTOHLAOJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-13(2,3)12-19-11(16)14(4,20-12)9-8-10-15(5,17-6)18-7/h12H,8-10H2,1-7H3.
What are the key properties of 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one?
2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one has a molecular weight of 288.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4,4-dimethoxypentyl)-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 538301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).