(2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol

C9H18O3 — CID 45917

IUPAC(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methanol
SMILESCC1(OCC(O1)CO)C(C)(C)C
InChIInChI=1S/C9H18O3/c1-8(2,3)9(4)11-6-7(5-10)12-9/h7,10H,5-6H2,1-4H3
InChIKeyBBWWZOFDJOJRFA-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.20
Rot. Bonds2

About (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol

(2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol (PubChem CID 45917) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methanol.

Molecular Properties

Compound Name(2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol
PubChem CID45917
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methanol
SMILESCC1(OCC(O1)CO)C(C)(C)C
InChIInChI=1S/C9H18O3/c1-8(2,3)9(4)11-6-7(5-10)12-9/h7,10H,5-6H2,1-4H3
InChIKeyBBWWZOFDJOJRFA-UHFFFAOYSA-N
XLogP1.20
TPSA38.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity162

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol?
The IUPAC name of (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol (CID 45917) is (2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methanol.
What is the SMILES notation for (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol?
The canonical SMILES for (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol is CC1(OCC(O1)CO)C(C)(C)C.
What is the InChIKey of (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol?
The InChIKey is BBWWZOFDJOJRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2,3)9(4)11-6-7(5-10)12-9/h7,10H,5-6H2,1-4H3.
What are the key properties of (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol?
(2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol has a molecular weight of 174.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-Butyl-2-methyl-1,3-dioxolan-4-yl)methanol is sourced from PubChem (CID 45917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).