4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one

C16H22O2 — CID 129232980

IUPAC4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C/C(C)=C(\C)C1=C(OCC)C2CCC(C2)C1=O
InChIInChI=1S/C16H22O2/c1-5-10(3)11(4)14-15(17)12-7-8-13(9-12)16(14)18-6-2/h5,12-13H,1,6-9H2,2-4H3/b11-10+
InChIKeyYMXVGNJZULETQU-ZHACJKMWSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds4

About 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one

4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 129232980) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one
PubChem CID129232980
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C/C(C)=C(\C)C1=C(OCC)C2CCC(C2)C1=O
InChIInChI=1S/C16H22O2/c1-5-10(3)11(4)14-15(17)12-7-8-13(9-12)16(14)18-6-2/h5,12-13H,1,6-9H2,2-4H3/b11-10+
InChIKeyYMXVGNJZULETQU-ZHACJKMWSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one (CID 129232980) is 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one is C=C/C(C)=C(\C)C1=C(OCC)C2CCC(C2)C1=O.
What is the InChIKey of 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is YMXVGNJZULETQU-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-10(3)11(4)14-15(17)12-7-8-13(9-12)16(14)18-6-2/h5,12-13H,1,6-9H2,2-4H3/b11-10+.
What are the key properties of 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one?
4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[(2E)-3-methylpenta-2,4-dien-2-yl]bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 129232980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).