sodium;2-hex-5-enylhexanedioic acid;hydride

C12H21NaO4 — CID 175176644

IUPACsodium;2-hex-5-enylhexanedioic acid;hydride
SMILESC=CCCCCC(CCCC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C12H20O4.Na.H/c1-2-3-4-5-7-10(12(15)16)8-6-9-11(13)14;;/h2,10H,1,3-9H2,(H,13,14)(H,15,16);;/q;+1;-1
InChIKeyBFPKKLVBPJGQIR-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.19
Rot. Bonds10

About sodium;2-hex-5-enylhexanedioic acid;hydride

sodium;2-hex-5-enylhexanedioic acid;hydride (PubChem CID 175176644) has the molecular formula C12H21NaO4 and a molecular weight of 252.29 g/mol. Its IUPAC name is sodium;2-hex-5-enylhexanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2-hex-5-enylhexanedioic acid;hydride
PubChem CID175176644
Molecular FormulaC12H21NaO4
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namesodium;2-hex-5-enylhexanedioic acid;hydride
SMILESC=CCCCCC(CCCC(=O)O)C(=O)O.[H-].[Na+]
InChIInChI=1S/C12H20O4.Na.H/c1-2-3-4-5-7-10(12(15)16)8-6-9-11(13)14;;/h2,10H,1,3-9H2,(H,13,14)(H,15,16);;/q;+1;-1
InChIKeyBFPKKLVBPJGQIR-UHFFFAOYSA-N
XLogP-0.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oct-7-enylpentanedioic acid
CID 45359271
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
2-pentyldec-9-enoic acid
CID 175975601
2-prop-2-enyldodec-11-enoic acid
CID 88827199
2-prop-2-enyldec-9-enoic acid
CID 90413259
sodium 3-carboxynon-8-enoate
CID 102118555
octadec-17-enoic acid
CID 5312444
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
henicosane-1,11,21-tricarboxylic acid
CID 12632759
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
(5R)-5-hydroxydec-9-enoic acid
CID 97184595

Frequently Asked Questions

What is the IUPAC name of sodium;2-hex-5-enylhexanedioic acid;hydride?
The IUPAC name of sodium;2-hex-5-enylhexanedioic acid;hydride (CID 175176644) is sodium;2-hex-5-enylhexanedioic acid;hydride.
What is the SMILES notation for sodium;2-hex-5-enylhexanedioic acid;hydride?
The canonical SMILES for sodium;2-hex-5-enylhexanedioic acid;hydride is C=CCCCCC(CCCC(=O)O)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-hex-5-enylhexanedioic acid;hydride?
The InChIKey is BFPKKLVBPJGQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.Na.H/c1-2-3-4-5-7-10(12(15)16)8-6-9-11(13)14;;/h2,10H,1,3-9H2,(H,13,14)(H,15,16);;/q;+1;-1.
What are the key properties of sodium;2-hex-5-enylhexanedioic acid;hydride?
sodium;2-hex-5-enylhexanedioic acid;hydride has a molecular weight of 252.29 g/mol, XLogP of -0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hex-5-enylhexanedioic acid;hydride is sourced from PubChem (CID 175176644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).