hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate

C15H31O3-3 — CID 160856558

IUPAChydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate
SMILESCC(=O)C(C)C.CC(C)=C(C)O.CC(C)=C(C)[O-].[H-].[H-]
InChIInChI=1S/3C5H10O.2H/c3*1-4(2)5(3)6;;/h2*6H,1-3H3;4H,1-3H3;;/q;;;2*-1/p-1
InChIKeySJXYKAZEMFUQBS-UHFFFAOYSA-M
MW259.41 g/mol
LogP3.98
Rot. Bonds1

About hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate

hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate (PubChem CID 160856558) has the molecular formula C15H31O3-3 and a molecular weight of 259.41 g/mol. Its IUPAC name is hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate.

Molecular Properties

Compound Namehydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate
PubChem CID160856558
Molecular FormulaC15H31O3-3
Molecular Weight259.41 g/mol
Exact Mass259.23
IUPAC Namehydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate
SMILESCC(=O)C(C)C.CC(C)=C(C)O.CC(C)=C(C)[O-].[H-].[H-]
InChIInChI=1S/3C5H10O.2H/c3*1-4(2)5(3)6;;/h2*6H,1-3H3;4H,1-3H3;;/q;;;2*-1/p-1
InChIKeySJXYKAZEMFUQBS-UHFFFAOYSA-M
XLogP3.98
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;3-methylbutan-2-one
CID 173095274
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
calcium bis(2-methylpropanoate)
CID 102602609
dilithium bis(2-methylpropanoate)
CID 86626069
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602
sodium;acetic acid;propan-2-ol;acetate
CID 161389627
2-methylpropanoic acid
CID 173073412
sodium 2-methyl-3-oxobutanoate
CID 23705742
bis(3-methylbutan-2-one);bis(2-methylsulfonylpropane)
CID 158863389
propan-2-ylazanium acetate
CID 22623609

Frequently Asked Questions

What is the IUPAC name of hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate?
The IUPAC name of hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate (CID 160856558) is hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate.
What is the SMILES notation for hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate?
The canonical SMILES for hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate is CC(=O)C(C)C.CC(C)=C(C)O.CC(C)=C(C)[O-].[H-].[H-].
What is the InChIKey of hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate?
The InChIKey is SJXYKAZEMFUQBS-UHFFFAOYSA-M. The full InChI is InChI=1S/3C5H10O.2H/c3*1-4(2)5(3)6;;/h2*6H,1-3H3;4H,1-3H3;;/q;;;2*-1/p-1.
What are the key properties of hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate?
hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate has a molecular weight of 259.41 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydride;3-methylbutan-2-one;3-methylbut-2-en-2-ol;3-methylbut-2-en-2-olate is sourced from PubChem (CID 160856558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).