2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid

C12H20O4 — CID 71176284

IUPAC2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid
SMILESC/C=C1\[C@H](CC(=O)O)CC[C@H]1OC(C)(C)O
InChIInChI=1S/C12H20O4/c1-4-9-8(7-11(13)14)5-6-10(9)16-12(2,3)15/h4,8,10,15H,5-7H2,1-3H3,(H,13,14)/b9-4+/t8-,10+/m0/s1
InChIKeyRNEKGUUATVRJFO-ICDUHSAJSA-N
MW228.29 g/mol
LogP1.93
Rot. Bonds4

About 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid

2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid (PubChem CID 71176284) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid
PubChem CID71176284
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid
SMILESC/C=C1\[C@H](CC(=O)O)CC[C@H]1OC(C)(C)O
InChIInChI=1S/C12H20O4/c1-4-9-8(7-11(13)14)5-6-10(9)16-12(2,3)15/h4,8,10,15H,5-7H2,1-3H3,(H,13,14)/b9-4+/t8-,10+/m0/s1
InChIKeyRNEKGUUATVRJFO-ICDUHSAJSA-N
XLogP1.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid (CID 71176284) is 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid is C/C=C1\[C@H](CC(=O)O)CC[C@H]1OC(C)(C)O.
What is the InChIKey of 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid?
The InChIKey is RNEKGUUATVRJFO-ICDUHSAJSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-9-8(7-11(13)14)5-6-10(9)16-12(2,3)15/h4,8,10,15H,5-7H2,1-3H3,(H,13,14)/b9-4+/t8-,10+/m0/s1.
What are the key properties of 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid?
2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid is sourced from PubChem (CID 71176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).