5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate

C8H11O4- — CID 20556727

IUPAC5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate
SMILESCOC1=C(C(=O)[O-])C(CO)CC1
InChIInChI=1S/C8H12O4/c1-12-6-3-2-5(4-9)7(6)8(10)11/h5,9H,2-4H2,1H3,(H,10,11)/p-1
InChIKeyCPBBQRBFPUPFMO-UHFFFAOYSA-M
MW171.17 g/mol
LogP-0.96
Rot. Bonds3

About 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate

5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate (PubChem CID 20556727) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate
PubChem CID20556727
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate
SMILESCOC1=C(C(=O)[O-])C(CO)CC1
InChIInChI=1S/C8H12O4/c1-12-6-3-2-5(4-9)7(6)8(10)11/h5,9H,2-4H2,1H3,(H,10,11)/p-1
InChIKeyCPBBQRBFPUPFMO-UHFFFAOYSA-M
XLogP-0.96
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate?
The IUPAC name of 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate (CID 20556727) is 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate.
What is the SMILES notation for 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate?
The canonical SMILES for 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate is COC1=C(C(=O)[O-])C(CO)CC1.
What is the InChIKey of 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate?
The InChIKey is CPBBQRBFPUPFMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4/c1-12-6-3-2-5(4-9)7(6)8(10)11/h5,9H,2-4H2,1H3,(H,10,11)/p-1.
What are the key properties of 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate?
5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate has a molecular weight of 171.17 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylate is sourced from PubChem (CID 20556727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).