(5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid

C8H12O4 — CID 70568727

IUPAC(5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)[C@@H](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)/t5-/m1/s1
InChIKeyCPBBQRBFPUPFMO-RXMQYKEDSA-N
MW172.18 g/mol
LogP0.37
Rot. Bonds3

About (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid

(5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid (PubChem CID 70568727) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid
PubChem CID70568727
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)[C@@H](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)/t5-/m1/s1
InChIKeyCPBBQRBFPUPFMO-RXMQYKEDSA-N
XLogP0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid?
The IUPAC name of (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid (CID 70568727) is (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid?
The canonical SMILES for (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid is COC1=C(C(=O)O)[C@@H](CO)CC1.
What is the InChIKey of (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid?
The InChIKey is CPBBQRBFPUPFMO-RXMQYKEDSA-N. 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)/t5-/m1/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid?
(5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-2-methoxycyclopentene-1-carboxylic acid is sourced from PubChem (CID 70568727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).