1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid

C12H16O3 — CID 58067639

IUPAC1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid
SMILESO=C(O)C1(OC2=CCCC=C2)CCCC1
InChIInChI=1S/C12H16O3/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h2,6-7H,1,3-5,8-9H2,(H,13,14)
InChIKeyKPUGLNMTJSUHNL-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.63
Rot. Bonds3

About 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid

1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid (PubChem CID 58067639) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid
PubChem CID58067639
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid
SMILESO=C(O)C1(OC2=CCCC=C2)CCCC1
InChIInChI=1S/C12H16O3/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h2,6-7H,1,3-5,8-9H2,(H,13,14)
InChIKeyKPUGLNMTJSUHNL-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4a-Tetrahydrocyclopenta[b][1]benzofuran-3a-carboxylic acid
CID 67894834
1-Methoxy-6-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 117703188

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid (CID 58067639) is 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid is O=C(O)C1(OC2=CCCC=C2)CCCC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid?
The InChIKey is KPUGLNMTJSUHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h2,6-7H,1,3-5,8-9H2,(H,13,14).
What are the key properties of 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid?
1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yloxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 58067639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).