[4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate

C17H30O2 — CID 118599433

IUPAC[4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C(C)=CC(C(C)CC(C)(C)C)CC1C
InChIInChI=1S/C17H30O2/c1-11-8-15(13(3)10-17(5,6)7)9-12(2)16(11)19-14(4)18/h8,12-13,15-16H,9-10H2,1-7H3
InChIKeyOUYHADCFGCGLGY-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.59
Rot. Bonds3

About [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate

[4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 118599433) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID118599433
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name[4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)OC1C(C)=CC(C(C)CC(C)(C)C)CC1C
InChIInChI=1S/C17H30O2/c1-11-8-15(13(3)10-17(5,6)7)9-12(2)16(11)19-14(4)18/h8,12-13,15-16H,9-10H2,1-7H3
InChIKeyOUYHADCFGCGLGY-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate (CID 118599433) is [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate is CC(=O)OC1C(C)=CC(C(C)CC(C)(C)C)CC1C.
What is the InChIKey of [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is OUYHADCFGCGLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-11-8-15(13(3)10-17(5,6)7)9-12(2)16(11)19-14(4)18/h8,12-13,15-16H,9-10H2,1-7H3.
What are the key properties of [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate?
[4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 266.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4-dimethylpentan-2-yl)-2,6-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 118599433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).