disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate

C11H10Na2O5 — CID 135007368

IUPACdisodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESC=C(C[C@@H]1C=C(C(=O)[O-])C=CC1O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H12O5.2Na/c1-6(10(13)14)4-8-5-7(11(15)16)2-3-9(8)12;;/h2-3,5,8-9,12H,1,4H2,(H,13,14)(H,15,16);;/q;2*+1/p-2/t8-,9?;;/m1../s1
InChIKeyCJVPRKYDRDAWSC-QMKDJUJBSA-L
MW268.18 g/mol
LogP-8.09
Rot. Bonds4

About disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate

disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 135007368) has the molecular formula C11H10Na2O5 and a molecular weight of 268.18 g/mol. Its IUPAC name is disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namedisodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
PubChem CID135007368
Molecular FormulaC11H10Na2O5
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Namedisodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESC=C(C[C@@H]1C=C(C(=O)[O-])C=CC1O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H12O5.2Na/c1-6(10(13)14)4-8-5-7(11(15)16)2-3-9(8)12;;/h2-3,5,8-9,12H,1,4H2,(H,13,14)(H,15,16);;/q;2*+1/p-2/t8-,9?;;/m1../s1
InChIKeyCJVPRKYDRDAWSC-QMKDJUJBSA-L
XLogP-8.09
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-8.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate (CID 135007368) is disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate is C=C(C[C@@H]1C=C(C(=O)[O-])C=CC1O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is CJVPRKYDRDAWSC-QMKDJUJBSA-L. The full InChI is InChI=1S/C11H12O5.2Na/c1-6(10(13)14)4-8-5-7(11(15)16)2-3-9(8)12;;/h2-3,5,8-9,12H,1,4H2,(H,13,14)(H,15,16);;/q;2*+1/p-2/t8-,9?;;/m1../s1.
What are the key properties of disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate?
disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 268.18 g/mol, XLogP of -8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3R)-3-(2-carboxylatoprop-2-enyl)-4-hydroxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 135007368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).