[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate

C17H24O3 — CID 78385386

IUPAC[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CC1C=C(C)CC(=O)C1=C(C)C
InChIInChI=1S/C17H24O3/c1-11(2)17-15(9-13(4)10-16(17)19)8-12(3)6-7-20-14(5)18/h6,9,15H,7-8,10H2,1-5H3
InChIKeyJPXNJYBMPJOHJT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds4

About [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate

[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate (PubChem CID 78385386) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate.

Molecular Properties

Compound Name[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate
PubChem CID78385386
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate
SMILESCC(=O)OCC=C(C)CC1C=C(C)CC(=O)C1=C(C)C
InChIInChI=1S/C17H24O3/c1-11(2)17-15(9-13(4)10-16(17)19)8-12(3)6-7-20-14(5)18/h6,9,15H,7-8,10H2,1-5H3
InChIKeyJPXNJYBMPJOHJT-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 86634
CID 86634
CID 557966
CID 557966
CID 6450975
CID 6450975
CID 15523780
CID 15523780
CID 442381
CID 442381
CID 91752769
CID 91752769
CID 168297234
CID 168297234
CID 73354982
CID 73354982
CID 9928019
CID 9928019
CID 10021965
CID 10021965
CID 10381862
CID 10381862
CID 19891744
CID 19891744

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate?
The IUPAC name of [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate (CID 78385386) is [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate.
What is the SMILES notation for [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate?
The canonical SMILES for [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate is CC(=O)OCC=C(C)CC1C=C(C)CC(=O)C1=C(C)C.
What is the InChIKey of [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate?
The InChIKey is JPXNJYBMPJOHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(2)17-15(9-13(4)10-16(17)19)8-12(3)6-7-20-14(5)18/h6,9,15H,7-8,10H2,1-5H3.
What are the key properties of [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate?
[3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate is sourced from PubChem (CID 78385386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).