(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid

C8H12O3 — CID 163645090

IUPAC(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid
SMILESCCC1=C[C@@H](O)CC1C(=O)O
InChIInChI=1S/C8H12O3/c1-2-5-3-6(9)4-7(5)8(10)11/h3,6-7,9H,2,4H2,1H3,(H,10,11)/t6-,7?/m1/s1
InChIKeyIHOFOSLQJZYPFJ-ULUSZKPHSA-N
MW156.18 g/mol
LogP0.79
Rot. Bonds2

About (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid

(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid (PubChem CID 163645090) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid
PubChem CID163645090
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid
SMILESCCC1=C[C@@H](O)CC1C(=O)O
InChIInChI=1S/C8H12O3/c1-2-5-3-6(9)4-7(5)8(10)11/h3,6-7,9H,2,4H2,1H3,(H,10,11)/t6-,7?/m1/s1
InChIKeyIHOFOSLQJZYPFJ-ULUSZKPHSA-N
XLogP0.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid (CID 163645090) is (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid is CCC1=C[C@@H](O)CC1C(=O)O.
What is the InChIKey of (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid?
The InChIKey is IHOFOSLQJZYPFJ-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-5-3-6(9)4-7(5)8(10)11/h3,6-7,9H,2,4H2,1H3,(H,10,11)/t6-,7?/m1/s1.
What are the key properties of (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid?
(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 163645090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).