1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone

C14H14O2 — CID 23258424

IUPAC1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone
SMILESC=C1C(=C)C2OC1C1=C2CC(C(C)=O)=CC1
InChIInChI=1S/C14H14O2/c1-7-8(2)14-12-6-10(9(3)15)4-5-11(12)13(7)16-14/h4,13-14H,1-2,5-6H2,3H3
InChIKeyWNNMSAJMIFUXKB-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.49
Rot. Bonds1

About 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone

1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone (PubChem CID 23258424) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone.

Molecular Properties

Compound Name1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone
PubChem CID23258424
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone
SMILESC=C1C(=C)C2OC1C1=C2CC(C(C)=O)=CC1
InChIInChI=1S/C14H14O2/c1-7-8(2)14-12-6-10(9(3)15)4-5-11(12)13(7)16-14/h4,13-14H,1-2,5-6H2,3H3
InChIKeyWNNMSAJMIFUXKB-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-3-ethoxy-1-cyclohexene
CID 15143066
1,5a-Dihydrodibenzofuran-2,8-dione
CID 118643169
5-Methoxy-2,3,4,5-tetrahydroinden-1-one
CID 141003779
4-Methoxy-2,3,4,5-tetrahydroinden-1-one
CID 141174086
3-(2,4-dimethoxycyclohexa-1,3-dien-1-yl)-1-[(4R)-4-propoxycyclohexen-1-yl]propan-1-one
CID 141803104
5-Cyclopentyloxy-2,3,4,5-tetrahydroinden-1-one
CID 145732927
1-(6-methoxy-2,3,6,7-tetrahydro-1H-inden-5-yl)ethanone
CID 166703523
methyl (1S,8R)-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate
CID 23258423
Methyl 9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate
CID 23258425
(7Z)-7-ethylidene-2,3,4,7a-tetrahydrocyclopenta[b]pyran-6-one
CID 101096712
(E)-1-[(1R,5S)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]but-2-en-1-one
CID 102142372
2-[(4R)-4-methoxycyclopenten-1-yl]cyclopent-2-en-1-one
CID 102238858

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone?
The IUPAC name of 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone (CID 23258424) is 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone.
What is the SMILES notation for 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone?
The canonical SMILES for 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone is C=C1C(=C)C2OC1C1=C2CC(C(C)=O)=CC1.
What is the InChIKey of 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone?
The InChIKey is WNNMSAJMIFUXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-7-8(2)14-12-6-10(9(3)15)4-5-11(12)13(7)16-14/h4,13-14H,1-2,5-6H2,3H3.
What are the key properties of 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone?
1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone has a molecular weight of 214.26 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dimethylidene-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4-dien-4-yl)ethanone is sourced from PubChem (CID 23258424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).