[2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate

C16H28O2 — CID 25076611

IUPAC[2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate
SMILESCC(=O)OC(C1C(C)C=C(C)CC1C)C(C)(C)C
InChIInChI=1S/C16H28O2/c1-10-8-11(2)14(12(3)9-10)15(16(5,6)7)18-13(4)17/h8,11-12,14-15H,9H2,1-7H3
InChIKeyHAHXIWRBMODYRF-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.20
Rot. Bonds2

About [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate

[2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate (PubChem CID 25076611) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate
PubChem CID25076611
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate
SMILESCC(=O)OC(C1C(C)C=C(C)CC1C)C(C)(C)C
InChIInChI=1S/C16H28O2/c1-10-8-11(2)14(12(3)9-10)15(16(5,6)7)18-13(4)17/h8,11-12,14-15H,9H2,1-7H3
InChIKeyHAHXIWRBMODYRF-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.20
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 [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate?
The IUPAC name of [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate (CID 25076611) is [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate.
What is the SMILES notation for [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate?
The canonical SMILES for [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate is CC(=O)OC(C1C(C)C=C(C)CC1C)C(C)(C)C.
What is the InChIKey of [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate?
The InChIKey is HAHXIWRBMODYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-10-8-11(2)14(12(3)9-10)15(16(5,6)7)18-13(4)17/h8,11-12,14-15H,9H2,1-7H3.
What are the key properties of [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate?
[2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate has a molecular weight of 252.40 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)propyl] acetate is sourced from PubChem (CID 25076611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).