sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate

C16H26NNaO3 — CID 59961214

IUPACsodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate
SMILES[C-]#[N+]/C(=C/[O-])C(=O)OCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H27NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)15(14-18)17-2;/h14,18H,3-13H2,1H3;/q;+1/p-1/b15-14+;
InChIKeyBCZBUVTUOGUHLL-WPDLWGESSA-M
MW303.38 g/mol
LogP0.58
Rot. Bonds12

About sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate

sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate (PubChem CID 59961214) has the molecular formula C16H26NNaO3 and a molecular weight of 303.38 g/mol. Its IUPAC name is sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate
PubChem CID59961214
Molecular FormulaC16H26NNaO3
Molecular Weight303.38 g/mol
Exact Mass303.18
IUPAC Namesodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate
SMILES[C-]#[N+]/C(=C/[O-])C(=O)OCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C16H27NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)15(14-18)17-2;/h14,18H,3-13H2,1H3;/q;+1/p-1/b15-14+;
InChIKeyBCZBUVTUOGUHLL-WPDLWGESSA-M
XLogP0.58
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octyl 3-hydroxy-2-isocyanoprop-2-enoate
CID 76646399
ditridecyl oxalate
CID 18377796
2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
CID 58693338
octadecyl 2-hydroxybut-2-enoate
CID 141498457
decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate
CID 22943118
potassium 2-nonoxy-2-oxoacetate
CID 102118471
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
hexadecyl 2-oxooctanoate
CID 145051782
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
octacosyl carbamate
CID 160925840
hexyl 2-aminobut-2-enoate
CID 141223654
decyl (E)-2-ethylbut-2-enoate
CID 164546681

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate (CID 59961214) is sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate is [C-]#[N+]/C(=C/[O-])C(=O)OCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate?
The InChIKey is BCZBUVTUOGUHLL-WPDLWGESSA-M. The full InChI is InChI=1S/C16H27NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-20-16(19)15(14-18)17-2;/h14,18H,3-13H2,1H3;/q;+1/p-1/b15-14+;.
What are the key properties of sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate?
sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate has a molecular weight of 303.38 g/mol, XLogP of 0.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 59961214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).