(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium

C14H24O2Zr — CID 171762223

IUPAC(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
SMILESCCCCC/C(O)=C/C(=O)C1CCCCC1.[Zr]
InChIInChI=1S/C14H24O2.Zr/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12;/h11-12,15H,2-10H2,1H3;/b13-11-;
InChIKeyILLVJGKMRHHYME-KEHAOADBSA-N
MW315.57 g/mol
LogP4.16
Rot. Bonds6

About (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium

(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium (PubChem CID 171762223) has the molecular formula C14H24O2Zr and a molecular weight of 315.57 g/mol. Its IUPAC name is (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium.

Molecular Properties

Compound Name(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
PubChem CID171762223
Molecular FormulaC14H24O2Zr
Molecular Weight315.57 g/mol
Exact Mass314.08
IUPAC Name(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
SMILESCCCCC/C(O)=C/C(=O)C1CCCCC1.[Zr]
InChIInChI=1S/C14H24O2.Zr/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12;/h11-12,15H,2-10H2,1H3;/b13-11-;
InChIKeyILLVJGKMRHHYME-KEHAOADBSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(Z)-11-hydroxynonadec-10-en-9-one
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(Z)-7-hydroxyhexacos-7-en-9-one
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N-cyclohexyl-N-methylcyclohexanamine;hexanoic acid
CID 173099176
azane;cyclohexylcyclohexane;dodecanoic acid
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tris(cyclododecanol);hexadecanoic acid
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(2E,4E,12Z)-1-cyclohexyloctadeca-2,4,12-trien-1-one
CID 89061533
methyl 3-hydroxyoct-2-enoate
CID 139933241

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium?
The IUPAC name of (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium (CID 171762223) is (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium.
What is the SMILES notation for (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium?
The canonical SMILES for (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium is CCCCC/C(O)=C/C(=O)C1CCCCC1.[Zr].
What is the InChIKey of (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium?
The InChIKey is ILLVJGKMRHHYME-KEHAOADBSA-N. The full InChI is InChI=1S/C14H24O2.Zr/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12;/h11-12,15H,2-10H2,1H3;/b13-11-;.
What are the key properties of (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium?
(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium has a molecular weight of 315.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium is sourced from PubChem (CID 171762223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).