[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate

C15H24O2 — CID 5363620

IUPAC[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9,12,14H,6,10H2,1-5H3/b9-8+
InChIKeyWHHAWKIPTSGTNC-CMDGGOBGSA-N
MW236.36 g/mol
LogP3.88
Rot. Bonds3

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

[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate (PubChem CID 5363620) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate
PubChem CID5363620
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9,12,14H,6,10H2,1-5H3/b9-8+
InChIKeyWHHAWKIPTSGTNC-CMDGGOBGSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.88
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 [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
The IUPAC name of [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate (CID 5363620) is [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate is CC(=O)OC(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
The InChIKey is WHHAWKIPTSGTNC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9,12,14H,6,10H2,1-5H3/b9-8+.
What are the key properties of [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate has a molecular weight of 236.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate is sourced from PubChem (CID 5363620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).