sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate

C20H35NaO4 — CID 88835636

IUPACsodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[Na+]
InChIInChI=1S/C20H36O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;/h16-17H,2-15,18H2,1H3,(H,21,22);/q;+1/p-1/b17-16-;
InChIKeyRUMMJKMQGVFYDJ-XYJRJTJESA-M
MW362.49 g/mol
LogP1.32
Rot. Bonds17

About sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate

sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate (PubChem CID 88835636) has the molecular formula C20H35NaO4 and a molecular weight of 362.49 g/mol. Its IUPAC name is sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
PubChem CID88835636
Molecular FormulaC20H35NaO4
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Namesodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[Na+]
InChIInChI=1S/C20H36O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;/h16-17H,2-15,18H2,1H3,(H,21,22);/q;+1/p-1/b17-16-;
InChIKeyRUMMJKMQGVFYDJ-XYJRJTJESA-M
XLogP1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.32
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

sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate?
The IUPAC name of sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate (CID 88835636) is sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate.
What is the SMILES notation for sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate?
The canonical SMILES for sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate is CCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate?
The InChIKey is RUMMJKMQGVFYDJ-XYJRJTJESA-M. The full InChI is InChI=1S/C20H36O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;/h16-17H,2-15,18H2,1H3,(H,21,22);/q;+1/p-1/b17-16-;.
What are the key properties of sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate?
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate has a molecular weight of 362.49 g/mol, XLogP of 1.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate is sourced from PubChem (CID 88835636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).