4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate

C17H28O2 — CID 53422504

IUPAC4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate
SMILESCC1=CCCC(C)(C)C1C=CC(C)OC(=O)C(C)C
InChIInChI=1S/C17H28O2/c1-12(2)16(18)19-14(4)9-10-15-13(3)8-7-11-17(15,5)6/h8-10,12,14-15H,7,11H2,1-6H3
InChIKeyJRQIZSZWXIIECX-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.51
Rot. Bonds4

About 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate

4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate (PubChem CID 53422504) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate
PubChem CID53422504
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate
SMILESCC1=CCCC(C)(C)C1C=CC(C)OC(=O)C(C)C
InChIInChI=1S/C17H28O2/c1-12(2)16(18)19-14(4)9-10-15-13(3)8-7-11-17(15,5)6/h8-10,12,14-15H,7,11H2,1-6H3
InChIKeyJRQIZSZWXIIECX-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.51
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-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate?
The IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate (CID 53422504) is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate?
The canonical SMILES for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate is CC1=CCCC(C)(C)C1C=CC(C)OC(=O)C(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate?
The InChIKey is JRQIZSZWXIIECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)16(18)19-14(4)9-10-15-13(3)8-7-11-17(15,5)6/h8-10,12,14-15H,7,11H2,1-6H3.
What are the key properties of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate?
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate has a molecular weight of 264.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl 2-methylpropanoate is sourced from PubChem (CID 53422504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).