[(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate

C14H24O2 — CID 12746176

IUPAC[(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate
SMILESCC(=O)O/C(=C\C(C)(C)C)C1CCCCC1
InChIInChI=1S/C14H24O2/c1-11(15)16-13(10-14(2,3)4)12-8-6-5-7-9-12/h10,12H,5-9H2,1-4H3/b13-10-
InChIKeyXSXBPVPVFJCMRX-RAXLEYEMSA-N
MW224.34 g/mol
LogP4.06
Rot. Bonds2

About [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate

[(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate (PubChem CID 12746176) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate
PubChem CID12746176
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate
SMILESCC(=O)O/C(=C\C(C)(C)C)C1CCCCC1
InChIInChI=1S/C14H24O2/c1-11(15)16-13(10-14(2,3)4)12-8-6-5-7-9-12/h10,12H,5-9H2,1-4H3/b13-10-
InChIKeyXSXBPVPVFJCMRX-RAXLEYEMSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate?
The IUPAC name of [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate (CID 12746176) is [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate.
What is the SMILES notation for [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate?
The canonical SMILES for [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate is CC(=O)O/C(=C\C(C)(C)C)C1CCCCC1.
What is the InChIKey of [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate?
The InChIKey is XSXBPVPVFJCMRX-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(15)16-13(10-14(2,3)4)12-8-6-5-7-9-12/h10,12H,5-9H2,1-4H3/b13-10-.
What are the key properties of [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate?
[(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate has a molecular weight of 224.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-cyclohexyl-3,3-dimethylbut-1-enyl] acetate is sourced from PubChem (CID 12746176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).