(2S)-3,3-dimethylbutane-1,2-diol

C6H14O2 — CID 6951684

IUPAC(2S)-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)[C@H](O)CO
InChIInChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3/t5-/m1/s1
InChIKeyYVHAOWGRHCPODY-RXMQYKEDSA-N
MW118.18 g/mol
LogP0.39
Rot. Bonds1

About (2S)-3,3-dimethylbutane-1,2-diol

(2S)-3,3-dimethylbutane-1,2-diol (PubChem CID 6951684) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is (2S)-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name(2S)-3,3-dimethylbutane-1,2-diol
PubChem CID6951684
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name(2S)-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)[C@H](O)CO
InChIInChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3/t5-/m1/s1
InChIKeyYVHAOWGRHCPODY-RXMQYKEDSA-N
XLogP0.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethylbutane-1,2-diol?
The IUPAC name of (2S)-3,3-dimethylbutane-1,2-diol (CID 6951684) is (2S)-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for (2S)-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for (2S)-3,3-dimethylbutane-1,2-diol is CC(C)(C)[C@H](O)CO.
What is the InChIKey of (2S)-3,3-dimethylbutane-1,2-diol?
The InChIKey is YVHAOWGRHCPODY-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of (2S)-3,3-dimethylbutane-1,2-diol?
(2S)-3,3-dimethylbutane-1,2-diol has a molecular weight of 118.18 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 6951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).