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

C9H16O4 — CID 554337

IUPAC2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one
SMILESCC1(CO)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C9H16O4/c1-8(2,3)7-12-6(11)9(4,5-10)13-7/h7,10H,5H2,1-4H3
InChIKeyKZQJWRTYUBWDTF-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.68
Rot. Bonds1

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

2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one (PubChem CID 554337) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one
PubChem CID554337
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one
SMILESCC1(CO)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C9H16O4/c1-8(2,3)7-12-6(11)9(4,5-10)13-7/h7,10H,5H2,1-4H3
InChIKeyKZQJWRTYUBWDTF-UHFFFAOYSA-N
XLogP0.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
5-Diethoxycarbonyl-2-methyldioxolane
CID 129746756
(s)-Ethyl 2-(hydroxymethyl)-2-(methoxymethoxy)butanoate
CID 129843703
2-t-Butyl-4-methyl-5-oxo-[1,3]dioxolane-4-carboxylic acid
CID 545703
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-hydroxy-1-methylethyl)-5-methyl-, (2S-trans)-
CID 550757
4-(1,3)Dioxolanone, 2-(1,1-dimethylethyl)-5-(1-hydroxypropyl)-5-methyl-
CID 550767
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
2-(2-Tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 13296186
2,2,5-Trimethyl-(1,3]dioxolane-5-carboxylic acid
CID 14530206
(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 14530207
2,4-Dimethyl-1,3-dioxolane-2,4-dicarboxylic acid
CID 17881125

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one (CID 554337) is 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one is CC1(CO)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one?
The InChIKey is KZQJWRTYUBWDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(2,3)7-12-6(11)9(4,5-10)13-7/h7,10H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one?
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one has a molecular weight of 188.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 554337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).