(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate

C15H22O3 — CID 131706774

IUPAC(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
SMILESCC=CC(=O)C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyDXCWYEWUFIWPQN-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds3

About (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate

(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate (PubChem CID 131706774) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
PubChem CID131706774
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
SMILESCC=CC(=O)C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyDXCWYEWUFIWPQN-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate (CID 131706774) is (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate is CC=CC(=O)C1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The InChIKey is DXCWYEWUFIWPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3.
What are the key properties of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 131706774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).