2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal

C10H22O4 — CID 162717045

IUPAC2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
SMILESCC(C)(C)C(O)O.CC(C)(C=O)CO
InChIInChI=1S/C5H12O2.C5H10O2/c1-5(2,3)4(6)7;1-5(2,3-6)4-7/h4,6-7H,1-3H3;3,7H,4H2,1-2H3
InChIKeyCDFBVHXAZXGXKQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP0.55
Rot. Bonds2

About 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal

2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal (PubChem CID 162717045) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal.

Molecular Properties

Compound Name2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
PubChem CID162717045
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Name2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
SMILESCC(C)(C)C(O)O.CC(C)(C=O)CO
InChIInChI=1S/C5H12O2.C5H10O2/c1-5(2,3)4(6)7;1-5(2,3-6)4-7/h4,6-7H,1-3H3;3,7H,4H2,1-2H3
InChIKeyCDFBVHXAZXGXKQ-UHFFFAOYSA-N
XLogP0.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanol;3-hydroxy-2,2-dimethylpropanal
CID 175112473
3,3-dihydroxy-2,2-dimethylpropanal
CID 87114875
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CID 141408559
5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
CID 59659598
(E)-6-hydroxy-2,2,5-trimethylhept-4-enal
CID 14565128
3,3-dihydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 141219993
2,2-dimethylpentanedial
CID 15009267
12-hydroxy-2,2,11,11-tetramethyl-5,8-dioxododecanal
CID 59356093
(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
CID 141125604
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
2,2-dimethylpropane-1,1-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2,3-triol
CID 18620333

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal?
The IUPAC name of 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal (CID 162717045) is 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal.
What is the SMILES notation for 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal?
The canonical SMILES for 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal is CC(C)(C)C(O)O.CC(C)(C=O)CO.
What is the InChIKey of 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal?
The InChIKey is CDFBVHXAZXGXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C5H10O2/c1-5(2,3)4(6)7;1-5(2,3-6)4-7/h4,6-7H,1-3H3;3,7H,4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal?
2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal has a molecular weight of 206.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal is sourced from PubChem (CID 162717045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).