(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium

C15H24O2Zr — CID 171762262

IUPAC(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
SMILESO=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Zr]
InChIInChI=1S/C15H24O2.Zr/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h11-13,16H,1-10H2;/b14-11-;
InChIKeyWDFGURKUXGYUON-IRIIKGHASA-N
MW327.58 g/mol
LogP4.16
Rot. Bonds3

About (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium (PubChem CID 171762262) has the molecular formula C15H24O2Zr and a molecular weight of 327.58 g/mol. Its IUPAC name is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium.

Molecular Properties

Compound Name(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
PubChem CID171762262
Molecular FormulaC15H24O2Zr
Molecular Weight327.58 g/mol
Exact Mass326.08
IUPAC Name(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium
SMILESO=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Zr]
InChIInChI=1S/C15H24O2.Zr/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h11-13,16H,1-10H2;/b14-11-;
InChIKeyWDFGURKUXGYUON-IRIIKGHASA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one
CID 131339559
1-cyclohexyl-4,4,4-trifluoro-3-(trifluoromethyl)but-2-en-1-one
CID 177313013
(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
CID 171762223
2-cyclopentyl-2-oxoacetaldehyde
CID 21413208
(E)-[(Z)-1-amino-3-cyclopentyl-3-hydroxyprop-2-enylidene]urea
CID 137295979
(E)-1,3-dicyclohexyl-3-(cyclohexylamino)prop-2-en-1-one
CID 68500150
1-cyclohexyl-3-hydroxyprop-2-en-1-one
CID 76951494
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclotetracosanecarboxylic acid
CID 176986816
cyclohexanecarboxylic acid
CID 11286469
4-prop-2-enoylcycloundecane-1-carboxylic acid
CID 167291124
cyclohexanecarbonyl fluoride
CID 11159344

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium?
The IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium (CID 171762262) is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium.
What is the SMILES notation for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium?
The canonical SMILES for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium is O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Zr].
What is the InChIKey of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium?
The InChIKey is WDFGURKUXGYUON-IRIIKGHASA-N. The full InChI is InChI=1S/C15H24O2.Zr/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h11-13,16H,1-10H2;/b14-11-;.
What are the key properties of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium?
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium has a molecular weight of 327.58 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;zirconium is sourced from PubChem (CID 171762262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).