sodium 4-hydroxynon-2-enoate

C9H15NaO3 — CID 88690451

IUPACsodium 4-hydroxynon-2-enoate
SMILESCCCCCC(O)C=CC(=O)[O-].[Na+]
InChIInChI=1S/C9H16O3.Na/c1-2-3-4-5-8(10)6-7-9(11)12;/h6-8,10H,2-5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyXFYCHQUOBOGIOL-UHFFFAOYSA-M
MW194.21 g/mol
LogP-2.76
Rot. Bonds6

About sodium 4-hydroxynon-2-enoate

sodium 4-hydroxynon-2-enoate (PubChem CID 88690451) has the molecular formula C9H15NaO3 and a molecular weight of 194.21 g/mol. Its IUPAC name is sodium 4-hydroxynon-2-enoate.

Molecular Properties

Compound Namesodium 4-hydroxynon-2-enoate
PubChem CID88690451
Molecular FormulaC9H15NaO3
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Namesodium 4-hydroxynon-2-enoate
SMILESCCCCCC(O)C=CC(=O)[O-].[Na+]
InChIInChI=1S/C9H16O3.Na/c1-2-3-4-5-8(10)6-7-9(11)12;/h6-8,10H,2-5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyXFYCHQUOBOGIOL-UHFFFAOYSA-M
XLogP-2.76
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxyheptacos-2-enoic acid
CID 88698148
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
(E,3S)-1-iodooct-1-en-3-ol
CID 10988815
(3S)-1-iodooct-1-en-3-ol
CID 54007858
(3R)-1-iodooct-1-en-3-ol
CID 54007857
(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
CID 92966010
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416
(4S)-4-hydroxynon-2-enal
CID 173082436

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxynon-2-enoate?
The IUPAC name of sodium 4-hydroxynon-2-enoate (CID 88690451) is sodium 4-hydroxynon-2-enoate.
What is the SMILES notation for sodium 4-hydroxynon-2-enoate?
The canonical SMILES for sodium 4-hydroxynon-2-enoate is CCCCCC(O)C=CC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-hydroxynon-2-enoate?
The InChIKey is XFYCHQUOBOGIOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O3.Na/c1-2-3-4-5-8(10)6-7-9(11)12;/h6-8,10H,2-5H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-hydroxynon-2-enoate?
sodium 4-hydroxynon-2-enoate has a molecular weight of 194.21 g/mol, XLogP of -2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxynon-2-enoate is sourced from PubChem (CID 88690451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).