(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid

C12H18O4 — CID 20698819

IUPAC(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid
SMILESC=CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1CCCC1
InChIInChI=1S/C12H18O4/c1-2-5-9(11(13)14)10(12(15)16)8-6-3-4-7-8/h2,8-10H,1,3-7H2,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyGWHMPESQPRVJPC-ZJUUUORDSA-N
MW226.27 g/mol
LogP2.15
Rot. Bonds6

About (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid

(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid (PubChem CID 20698819) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid
PubChem CID20698819
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid
SMILESC=CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1CCCC1
InChIInChI=1S/C12H18O4/c1-2-5-9(11(13)14)10(12(15)16)8-6-3-4-7-8/h2,8-10H,1,3-7H2,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyGWHMPESQPRVJPC-ZJUUUORDSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.15
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 (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid?
The IUPAC name of (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid (CID 20698819) is (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid.
What is the SMILES notation for (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid?
The canonical SMILES for (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid is C=CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1CCCC1.
What is the InChIKey of (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid?
The InChIKey is GWHMPESQPRVJPC-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-5-9(11(13)14)10(12(15)16)8-6-3-4-7-8/h2,8-10H,1,3-7H2,(H,13,14)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid?
(2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-cyclopentyl-3-prop-2-enylbutanedioic acid is sourced from PubChem (CID 20698819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).