sodium 3,5-dihydroxyhept-6-enoate

C7H11NaO4 — CID 23710764

IUPACsodium 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)[O-].[Na+]
InChIInChI=1S/C7H12O4.Na/c1-2-5(8)3-6(9)4-7(10)11;/h2,5-6,8-9H,1,3-4H2,(H,10,11);/q;+1/p-1
InChIKeyOSRPNTNABHQMOT-UHFFFAOYSA-M
MW182.15 g/mol
LogP-4.57
Rot. Bonds5

About sodium 3,5-dihydroxyhept-6-enoate

sodium 3,5-dihydroxyhept-6-enoate (PubChem CID 23710764) has the molecular formula C7H11NaO4 and a molecular weight of 182.15 g/mol. Its IUPAC name is sodium 3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium 3,5-dihydroxyhept-6-enoate
PubChem CID23710764
Molecular FormulaC7H11NaO4
Molecular Weight182.15 g/mol
Exact Mass182.06
IUPAC Namesodium 3,5-dihydroxyhept-6-enoate
SMILESC=CC(O)CC(O)CC(=O)[O-].[Na+]
InChIInChI=1S/C7H12O4.Na/c1-2-5(8)3-6(9)4-7(10)11;/h2,5-6,8-9H,1,3-4H2,(H,10,11);/q;+1/p-1
InChIKeyOSRPNTNABHQMOT-UHFFFAOYSA-M
XLogP-4.57
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 5-4.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5,6-trihydroxyhexanoate
CID 22623307
(3R,5R)-hepta-1,6-diene-3,5-diol
CID 11480453
(3S)-3-hydroxyhexanedioate
CID 20848934
(3R)-4-bromo-3-hydroxybutanoate
CID 18610873
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
(3S,5R)-nona-1,8-diene-3,5-diol
CID 132534592
sodium 2-ethenylbut-3-enoate
CID 23676567
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
magnesium bis(3-hydroxypentanoate)
CID 164775085
3-hydroxydecanedioate
CID 20848938
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
disodium bis(3-hydroxybutanoate)
CID 140970617

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium 3,5-dihydroxyhept-6-enoate (CID 23710764) is sodium 3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium 3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium 3,5-dihydroxyhept-6-enoate is C=CC(O)CC(O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3,5-dihydroxyhept-6-enoate?
The InChIKey is OSRPNTNABHQMOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4.Na/c1-2-5(8)3-6(9)4-7(10)11;/h2,5-6,8-9H,1,3-4H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3,5-dihydroxyhept-6-enoate?
sodium 3,5-dihydroxyhept-6-enoate has a molecular weight of 182.15 g/mol, XLogP of -4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23710764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).