1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone

C22H30O2 — CID 159860259

IUPAC1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone
SMILESCC(=O)C1CCC(C2CCCC/C=C\c3ccccc3CC2)CO1
InChIInChI=1S/C22H30O2/c1-17(23)22-15-14-21(16-24-22)20-9-5-3-2-4-8-18-10-6-7-11-19(18)12-13-20/h4,6-8,10-11,20-22H,2-3,5,9,12-16H2,1H3/b8-4-
InChIKeyNRBAFLBWDORYCI-YWEYNIOJSA-N
MW326.48 g/mol
LogP5.21
Rot. Bonds2

About 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone

1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone (PubChem CID 159860259) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone
PubChem CID159860259
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone
SMILESCC(=O)C1CCC(C2CCCC/C=C\c3ccccc3CC2)CO1
InChIInChI=1S/C22H30O2/c1-17(23)22-15-14-21(16-24-22)20-9-5-3-2-4-8-18-10-6-7-11-19(18)12-13-20/h4,6-8,10-11,20-22H,2-3,5,9,12-16H2,1H3/b8-4-
InChIKeyNRBAFLBWDORYCI-YWEYNIOJSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone?
The IUPAC name of 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone (CID 159860259) is 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone?
The canonical SMILES for 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone is CC(=O)C1CCC(C2CCCC/C=C\c3ccccc3CC2)CO1.
What is the InChIKey of 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone?
The InChIKey is NRBAFLBWDORYCI-YWEYNIOJSA-N. The full InChI is InChI=1S/C22H30O2/c1-17(23)22-15-14-21(16-24-22)20-9-5-3-2-4-8-18-10-6-7-11-19(18)12-13-20/h4,6-8,10-11,20-22H,2-3,5,9,12-16H2,1H3/b8-4-.
What are the key properties of 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone?
1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone has a molecular weight of 326.48 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(9Z)-4-bicyclo[9.4.0]pentadeca-1(15),9,11,13-tetraenyl]oxan-2-yl]ethanone is sourced from PubChem (CID 159860259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).