(3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate

C15H23IO3 — CID 123905119

IUPAC(3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate
SMILESCC=CC(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C
InChIInChI=1S/C15H23IO3/c1-6-7-12(18)13-9(2)14(19-10(3)17)11(16)8-15(13,4)5/h6-7,9,11,13-14H,8H2,1-5H3
InChIKeyNXBCHYGXFSMRSW-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.55
Rot. Bonds3

About (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate

(3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate (PubChem CID 123905119) has the molecular formula C15H23IO3 and a molecular weight of 378.25 g/mol. Its IUPAC name is (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate.

Molecular Properties

Compound Name(3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate
PubChem CID123905119
Molecular FormulaC15H23IO3
Molecular Weight378.25 g/mol
Exact Mass378.07
IUPAC Name(3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate
SMILESCC=CC(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C
InChIInChI=1S/C15H23IO3/c1-6-7-12(18)13-9(2)14(19-10(3)17)11(16)8-15(13,4)5/h6-7,9,11,13-14H,8H2,1-5H3
InChIKeyNXBCHYGXFSMRSW-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one
CID 138638438
CID 160989126
CID 160989126
1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 69302793
(E)-1-[(6R)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 59112891
(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
CID 59304075
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
CID 71394308
(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one
CID 22361769
1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one
CID 67626798
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 131706774
1-(2,4,6,6-tetramethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 70588063
(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 21263746
(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
CID 70589398

Frequently Asked Questions

What is the IUPAC name of (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate?
The IUPAC name of (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate (CID 123905119) is (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate.
What is the SMILES notation for (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate?
The canonical SMILES for (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate is CC=CC(=O)C1C(C)C(OC(C)=O)C(I)CC1(C)C.
What is the InChIKey of (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate?
The InChIKey is NXBCHYGXFSMRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO3/c1-6-7-12(18)13-9(2)14(19-10(3)17)11(16)8-15(13,4)5/h6-7,9,11,13-14H,8H2,1-5H3.
What are the key properties of (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate?
(3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate has a molecular weight of 378.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-2-enoyl-6-iodo-2,4,4-trimethylcyclohexyl) acetate is sourced from PubChem (CID 123905119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).