4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

C13H18O3 — CID 142437399

IUPAC4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESC=C1CCC23COC(C2)C(C(=O)O)CCC13
InChIInChI=1S/C13H18O3/c1-8-4-5-13-6-11(16-7-13)9(12(14)15)2-3-10(8)13/h9-11H,1-7H2,(H,14,15)
InChIKeyNYAOHOQUKBTFCS-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.22
Rot. Bonds1

About 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 142437399) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID142437399
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESC=C1CCC23COC(C2)C(C(=O)O)CCC13
InChIInChI=1S/C13H18O3/c1-8-4-5-13-6-11(16-7-13)9(12(14)15)2-3-10(8)13/h9-11H,1-7H2,(H,14,15)
InChIKeyNYAOHOQUKBTFCS-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aR,9aR,9bS)-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 10634296
(3R,3aS,9bS)-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76315981
(5S,8R,9R)-4-Propan-2-ylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboperoxoic acid
CID 181882
ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
CID 134906609
7-(Propan-2-ylidene)octahydro-1H-3,9a-methanocyclopenta[c]oxocine-4-carboperoxoic acid
CID 24883907
1H-3,9a-Methanocyclopent(c)oxocin-4-carboxylic acid, octahydro-4-hydroxy-7-(1-methylethylidene)-, (3R,4R,6aS,9aS)-
CID 74344371
ethane;(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 142437407
4-Propan-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 142437410
(3aR,5aR,8aR,9R,9aS)-9-hydroxy-1-(methoxymethyl)-5,8-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 15857816
(3S,3aS,6aR,9aR,9bS)-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 25170055
(4E)-4-propylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
CID 142437408

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The IUPAC name of 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 142437399) is 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.
What is the SMILES notation for 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The canonical SMILES for 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is C=C1CCC23COC(C2)C(C(=O)O)CCC13.
What is the InChIKey of 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is NYAOHOQUKBTFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-4-5-13-6-11(16-7-13)9(12(14)15)2-3-10(8)13/h9-11H,1-7H2,(H,14,15).
What are the key properties of 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 142437399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).