2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine

C13H25NO2 — CID 142397669

IUPAC2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine
SMILESCC(C)(O)C(C)(C)O.[H]/N=C/C(C)=C\C(=C)C
InChIInChI=1S/C7H11N.C6H14O2/c1-6(2)4-7(3)5-8;1-5(2,7)6(3,4)8/h4-5,8H,1H2,2-3H3;7-8H,1-4H3/b7-4-,8-5+;
InChIKeyHWRKTMKRCMYKJB-QMKOBIDDSA-N
MW227.35 g/mol
LogP2.69
Rot. Bonds3

About 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine

2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine (PubChem CID 142397669) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine
PubChem CID142397669
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine
SMILESCC(C)(O)C(C)(C)O.[H]/N=C/C(C)=C\C(=C)C
InChIInChI=1S/C7H11N.C6H14O2/c1-6(2)4-7(3)5-8;1-5(2,7)6(3,4)8/h4-5,8H,1H2,2-3H3;7-8H,1-4H3/b7-4-,8-5+;
InChIKeyHWRKTMKRCMYKJB-QMKOBIDDSA-N
XLogP2.69
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine (CID 142397669) is 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine is CC(C)(O)C(C)(C)O.[H]/N=C/C(C)=C\C(=C)C.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine?
The InChIKey is HWRKTMKRCMYKJB-QMKOBIDDSA-N. The full InChI is InChI=1S/C7H11N.C6H14O2/c1-6(2)4-7(3)5-8;1-5(2,7)6(3,4)8/h4-5,8H,1H2,2-3H3;7-8H,1-4H3/b7-4-,8-5+;.
What are the key properties of 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine?
2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine has a molecular weight of 227.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;(2Z)-2,4-dimethylpenta-2,4-dien-1-imine is sourced from PubChem (CID 142397669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).