[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate

C15H22O3 — CID 11010388

IUPAC[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/C/C(C)=C\CC(C)(C)CC1=O
InChIInChI=1S/C15H22O3/c1-11-5-7-15(3,4)10-14(17)13(9-11)6-8-18-12(2)16/h5-6H,7-10H2,1-4H3/b11-5-,13-6-
InChIKeyWWVPZNIBYDWLRA-WQWBYLBGSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds2

About [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate

[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate (PubChem CID 11010388) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
PubChem CID11010388
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/C/C(C)=C\CC(C)(C)CC1=O
InChIInChI=1S/C15H22O3/c1-11-5-7-15(3,4)10-14(17)13(9-11)6-8-18-12(2)16/h5-6H,7-10H2,1-4H3/b11-5-,13-6-
InChIKeyWWVPZNIBYDWLRA-WQWBYLBGSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
The IUPAC name of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate (CID 11010388) is [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
The canonical SMILES for [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate is CC(=O)OC/C=C1/C/C(C)=C\CC(C)(C)CC1=O.
What is the InChIKey of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
The InChIKey is WWVPZNIBYDWLRA-WQWBYLBGSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-5-7-15(3,4)10-14(17)13(9-11)6-8-18-12(2)16/h5-6H,7-10H2,1-4H3/b11-5-,13-6-.
What are the key properties of [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate?
[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate is sourced from PubChem (CID 11010388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).