sodium hex-4-ynoate

C6H7NaO2 — CID 141345346

IUPACsodium hex-4-ynoate
SMILESCC#CCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h4-5H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyPHJBPUOMPGQKEB-UHFFFAOYSA-M
MW134.11 g/mol
LogP-3.46
Rot. Bonds2

About sodium hex-4-ynoate

sodium hex-4-ynoate (PubChem CID 141345346) has the molecular formula C6H7NaO2 and a molecular weight of 134.11 g/mol. Its IUPAC name is sodium hex-4-ynoate.

Molecular Properties

Compound Namesodium hex-4-ynoate
PubChem CID141345346
Molecular FormulaC6H7NaO2
Molecular Weight134.11 g/mol
Exact Mass134.03
IUPAC Namesodium hex-4-ynoate
SMILESCC#CCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h4-5H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyPHJBPUOMPGQKEB-UHFFFAOYSA-M
XLogP-3.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 5-3.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloct-6-yn-3-one
CID 62310972
disodium;butanedioate;methanol
CID 160588999
octadeca-4,16-diynoic acid
CID 169448081
(E)-non-2-en-7-yn-4-one
CID 103453391
1-hydroxynon-7-yn-4-one
CID 106677619
1-cyclopropylhex-4-yn-1-one
CID 63351582
disodium;butanedioate;ethanol
CID 86659235
disodium;acetic acid;butanedioate
CID 173373024
dodeca-5,7-diynedioate
CID 7019580
2-amino-3-methylnon-7-yn-4-one
CID 116612422
1-cyclopropylhept-5-yn-2-one
CID 104803463
non-7-yn-3-one
CID 23240695

Frequently Asked Questions

What is the IUPAC name of sodium hex-4-ynoate?
The IUPAC name of sodium hex-4-ynoate (CID 141345346) is sodium hex-4-ynoate.
What is the SMILES notation for sodium hex-4-ynoate?
The canonical SMILES for sodium hex-4-ynoate is CC#CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium hex-4-ynoate?
The InChIKey is PHJBPUOMPGQKEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2.Na/c1-2-3-4-5-6(7)8;/h4-5H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium hex-4-ynoate?
sodium hex-4-ynoate has a molecular weight of 134.11 g/mol, XLogP of -3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hex-4-ynoate is sourced from PubChem (CID 141345346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).