2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium

C9H14OZr — CID 19936950

IUPAC2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium
SMILESCC1=C(C(C)(C)O)CC=C1.[Zr]
InChIInChI=1S/C9H14O.Zr/c1-7-5-4-6-8(7)9(2,3)10;/h4-5,10H,6H2,1-3H3;
InChIKeyYVXCEHKVJBVARK-UHFFFAOYSA-N
MW229.43 g/mol
LogP2.03
Rot. Bonds1

About 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium

2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium (PubChem CID 19936950) has the molecular formula C9H14OZr and a molecular weight of 229.43 g/mol. Its IUPAC name is 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium.

Molecular Properties

Compound Name2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium
PubChem CID19936950
Molecular FormulaC9H14OZr
Molecular Weight229.43 g/mol
Exact Mass228.01
IUPAC Name2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium
SMILESCC1=C(C(C)(C)O)CC=C1.[Zr]
InChIInChI=1S/C9H14O.Zr/c1-7-5-4-6-8(7)9(2,3)10;/h4-5,10H,6H2,1-3H3;
InChIKeyYVXCEHKVJBVARK-UHFFFAOYSA-N
XLogP2.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium?
The IUPAC name of 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium (CID 19936950) is 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium.
What is the SMILES notation for 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium?
The canonical SMILES for 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium is CC1=C(C(C)(C)O)CC=C1.[Zr].
What is the InChIKey of 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium?
The InChIKey is YVXCEHKVJBVARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.Zr/c1-7-5-4-6-8(7)9(2,3)10;/h4-5,10H,6H2,1-3H3;.
What are the key properties of 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium?
2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium has a molecular weight of 229.43 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium is sourced from PubChem (CID 19936950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).