7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

C10H14O3 — CID 57070132

IUPAC7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
SMILESC=C1CCC2C1COCC2C(=O)O
InChIInChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h7-9H,1-5H2,(H,11,12)
InChIKeyMDYSUVFJDQWNMJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.30
Rot. Bonds1

About 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 57070132) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID57070132
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
SMILESC=C1CCC2C1COCC2C(=O)O
InChIInChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h7-9H,1-5H2,(H,11,12)
InChIKeyMDYSUVFJDQWNMJ-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.30
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

(3S,4R)-oxolane-3,4-dicarboxylic acid
CID 45084963
7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 57009749
4-methyloxolane-3-carboxylic acid
CID 83669962
trans-(1R,2R)-2-amino-3-methylidenecyclopentane-1-carboxylic acid;hydrochloride
CID 45265300
4-cyclobutyloxane-3-carboxylic acid
CID 84769408
8-ethenyl-5-methylidene-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-2-carboxylic acid
CID 71435171
[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
3-(4-hydroxyphenyl)oxane-4-carboxylic acid
CID 84788544
(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
CID 124748850
6-cyclopropyl-2-methylidenebicyclo[3.2.0]heptane
CID 163850995
(1R,2R,6S)-5-methylidenebicyclo[4.1.0]heptan-2-ol
CID 102076041

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 57070132) is 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is C=C1CCC2C1COCC2C(=O)O.
What is the InChIKey of 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is MDYSUVFJDQWNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h7-9H,1-5H2,(H,11,12).
What are the key properties of 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 57070132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).