7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C10H14O3 — CID 19379150

IUPAC7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1C=CC2C(C(=O)O)COCC12
InChIInChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h2-3,6-9H,4-5H2,1H3,(H,11,12)
InChIKeyGTFVLHHTVRWIGM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds1

About 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 19379150) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID19379150
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1C=CC2C(C(=O)O)COCC12
InChIInChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h2-3,6-9H,4-5H2,1H3,(H,11,12)
InChIKeyGTFVLHHTVRWIGM-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 19379150) is 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is CC1C=CC2C(C(=O)O)COCC12.
What is the InChIKey of 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is GTFVLHHTVRWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h2-3,6-9H,4-5H2,1H3,(H,11,12).
What are the key properties of 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 19379150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).