sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride

C20H37NaO4 — CID 174987256

IUPACsodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
SMILESCCCCCCC(C)OC(=O)/C=C\C(=O)OC(C)CCCCCC.[H-].[Na+]
InChIInChI=1S/C20H36O4.Na.H/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2;;/h15-18H,5-14H2,1-4H3;;/q;+1;-1/b16-15-;;
InChIKeyPJIFZWWNGJEPLJ-NDXGFPCWSA-N
MW364.50 g/mol
LogP2.46
Rot. Bonds14

About sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride

sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride (PubChem CID 174987256) has the molecular formula C20H37NaO4 and a molecular weight of 364.50 g/mol. Its IUPAC name is sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride.

Molecular Properties

Compound Namesodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
PubChem CID174987256
Molecular FormulaC20H37NaO4
Molecular Weight364.50 g/mol
Exact Mass364.26
IUPAC Namesodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
SMILESCCCCCCC(C)OC(=O)/C=C\C(=O)OC(C)CCCCCC.[H-].[Na+]
InChIInChI=1S/C20H36O4.Na.H/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2;;/h15-18H,5-14H2,1-4H3;;/q;+1;-1/b16-15-;;
InChIKeyPJIFZWWNGJEPLJ-NDXGFPCWSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
CID 91701164
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
decan-2-yl 2-hydroxypropanoate
CID 118918104
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493

Frequently Asked Questions

What is the IUPAC name of sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride?
The IUPAC name of sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride (CID 174987256) is sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride.
What is the SMILES notation for sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride?
The canonical SMILES for sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride is CCCCCCC(C)OC(=O)/C=C\C(=O)OC(C)CCCCCC.[H-].[Na+].
What is the InChIKey of sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride?
The InChIKey is PJIFZWWNGJEPLJ-NDXGFPCWSA-N. The full InChI is InChI=1S/C20H36O4.Na.H/c1-5-7-9-11-13-17(3)23-19(21)15-16-20(22)24-18(4)14-12-10-8-6-2;;/h15-18H,5-14H2,1-4H3;;/q;+1;-1/b16-15-;;.
What are the key properties of sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride?
sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride has a molecular weight of 364.50 g/mol, XLogP of 2.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride is sourced from PubChem (CID 174987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).