sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate

C13H13NaO3 — CID 3613485

IUPACsodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate
SMILESO=C([O-])C=C1CCCc2ccccc2C1O.[Na+]
InChIInChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1
InChIKeyBTWDZCORIHHOPO-UHFFFAOYSA-M
MW240.23 g/mol
LogP-2.26
Rot. Bonds1

About sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate

sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate (PubChem CID 3613485) has the molecular formula C13H13NaO3 and a molecular weight of 240.23 g/mol. Its IUPAC name is sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate.

Molecular Properties

Compound Namesodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate
PubChem CID3613485
Molecular FormulaC13H13NaO3
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namesodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate
SMILESO=C([O-])C=C1CCCc2ccccc2C1O.[Na+]
InChIInChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1
InChIKeyBTWDZCORIHHOPO-UHFFFAOYSA-M
XLogP-2.26
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate?
The IUPAC name of sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate (CID 3613485) is sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate.
What is the SMILES notation for sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate?
The canonical SMILES for sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate is O=C([O-])C=C1CCCc2ccccc2C1O.[Na+].
What is the InChIKey of sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate?
The InChIKey is BTWDZCORIHHOPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate?
sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate has a molecular weight of 240.23 g/mol, XLogP of -2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetate is sourced from PubChem (CID 3613485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).