CID 160615105

C6H8NaO4 — CID 160615105

IUPAC—
SMILESCOC(=O)C=CC(=O)OC.[Na]
InChIInChI=1S/C6H8O4.Na/c1-9-5(7)3-4-6(8)10-2;/h3-4H,1-2H3;
InChIKeyRFZHVFVUADDPEH-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.49
Rot. Bonds2

About CID 160615105

CID 160615105 (PubChem CID 160615105) has the molecular formula C6H8NaO4 and a molecular weight of 167.12 g/mol.

Molecular Properties

Compound NameCID 160615105
PubChem CID160615105
Molecular FormulaC6H8NaO4
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name—
SMILESCOC(=O)C=CC(=O)OC.[Na]
InChIInChI=1S/C6H8O4.Na/c1-9-5(7)3-4-6(8)10-2;/h3-4H,1-2H3;
InChIKeyRFZHVFVUADDPEH-UHFFFAOYSA-N
XLogP-0.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl octa-2,4,6-trienedioate
CID 5250542
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
methyl but-2-enoate;hydrochloride
CID 174681562
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
methyl 4-bromohexa-2,4-dienoate
CID 71325947
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
4-(4-methoxy-4-oxobut-2-enoyl)oxy-4-oxobut-2-enethioic S-acid
CID 123323668

Frequently Asked Questions

What is the IUPAC name of CID 160615105?
The IUPAC name of CID 160615105 (CID 160615105) is not available.
What is the SMILES notation for CID 160615105?
The canonical SMILES for CID 160615105 is COC(=O)C=CC(=O)OC.[Na].
What is the InChIKey of CID 160615105?
The InChIKey is RFZHVFVUADDPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.Na/c1-9-5(7)3-4-6(8)10-2;/h3-4H,1-2H3;.
What are the key properties of CID 160615105?
CID 160615105 has a molecular weight of 167.12 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160615105 is sourced from PubChem (CID 160615105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).