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

C8H10O4 — CID 88770196

IUPAC(5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)[C@@H](C=O)CC1
InChIInChI=1S/C8H10O4/c1-12-6-3-2-5(4-9)7(6)8(10)11/h4-5H,2-3H2,1H3,(H,10,11)/t5-/m1/s1
InChIKeyOPIRSGNMPNUPLQ-RXMQYKEDSA-N
MW170.16 g/mol
LogP0.58
Rot. Bonds3

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

(5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid (PubChem CID 88770196) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid
PubChem CID88770196
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid
SMILESCOC1=C(C(=O)O)[C@@H](C=O)CC1
InChIInChI=1S/C8H10O4/c1-12-6-3-2-5(4-9)7(6)8(10)11/h4-5H,2-3H2,1H3,(H,10,11)/t5-/m1/s1
InChIKeyOPIRSGNMPNUPLQ-RXMQYKEDSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid?
The IUPAC name of (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid (CID 88770196) is (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid.
What is the SMILES notation for (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid?
The canonical SMILES for (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid is COC1=C(C(=O)O)[C@@H](C=O)CC1.
What is the InChIKey of (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid?
The InChIKey is OPIRSGNMPNUPLQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-6-3-2-5(4-9)7(6)8(10)11/h4-5H,2-3H2,1H3,(H,10,11)/t5-/m1/s1.
What are the key properties of (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid?
(5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid is sourced from PubChem (CID 88770196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).