2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium

C9H18O3Zr — CID 87234043

IUPAC2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
SMILESCC(C)=C(C)C(=O)O.CC(C)O.[Zr]
InChIInChI=1S/C6H10O2.C3H8O.Zr/c1-4(2)5(3)6(7)8;1-3(2)4;/h1-3H3,(H,7,8);3-4H,1-2H3;
InChIKeyHLTFYTGQEKBSIU-UHFFFAOYSA-N
MW265.46 g/mol
LogP1.81
Rot. Bonds1

About 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium

2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium (PubChem CID 87234043) has the molecular formula C9H18O3Zr and a molecular weight of 265.46 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium.

Molecular Properties

Compound Name2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
PubChem CID87234043
Molecular FormulaC9H18O3Zr
Molecular Weight265.46 g/mol
Exact Mass264.03
IUPAC Name2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
SMILESCC(C)=C(C)C(=O)O.CC(C)O.[Zr]
InChIInChI=1S/C6H10O2.C3H8O.Zr/c1-4(2)5(3)6(7)8;1-3(2)4;/h1-3H3,(H,7,8);3-4H,1-2H3;
InChIKeyHLTFYTGQEKBSIU-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239
5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
CID 19697270
acetic acid;methanol;propan-2-ol;propan-2-one;hydrate
CID 174718429
4-hydroxy-2-methyl-3-trimethylsilylpent-2-enoic acid
CID 173362247
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
(E)-2-fluoro-3-methylbut-2-enedioic acid
CID 90022870
sodium;acetic acid;propan-2-ol;acetate
CID 161389627
5,6-dihydroxy-2,3-dimethylhept-2-enoic acid
CID 91255749
acetic acid;methanetriol
CID 174483633

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium?
The IUPAC name of 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium (CID 87234043) is 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium.
What is the SMILES notation for 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium?
The canonical SMILES for 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium is CC(C)=C(C)C(=O)O.CC(C)O.[Zr].
What is the InChIKey of 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium?
The InChIKey is HLTFYTGQEKBSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H8O.Zr/c1-4(2)5(3)6(7)8;1-3(2)4;/h1-3H3,(H,7,8);3-4H,1-2H3;.
What are the key properties of 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium?
2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium has a molecular weight of 265.46 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium is sourced from PubChem (CID 87234043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).