octyl (Z)-2-cyano-3-hydroxybut-2-enoate

C13H21NO3 — CID 88862683

IUPACoctyl (Z)-2-cyano-3-hydroxybut-2-enoate
SMILESCCCCCCCCOC(=O)/C(C#N)=C(/C)O
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-17-13(16)12(10-14)11(2)15/h15H,3-9H2,1-2H3/b12-11-
InChIKeyNLRSTYWEOUWQDF-QXMHVHEDSA-N
MW239.31 g/mol
LogP3.25
Rot. Bonds8

About octyl (Z)-2-cyano-3-hydroxybut-2-enoate

octyl (Z)-2-cyano-3-hydroxybut-2-enoate (PubChem CID 88862683) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is octyl (Z)-2-cyano-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameoctyl (Z)-2-cyano-3-hydroxybut-2-enoate
PubChem CID88862683
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameoctyl (Z)-2-cyano-3-hydroxybut-2-enoate
SMILESCCCCCCCCOC(=O)/C(C#N)=C(/C)O
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-17-13(16)12(10-14)11(2)15/h15H,3-9H2,1-2H3/b12-11-
InChIKeyNLRSTYWEOUWQDF-QXMHVHEDSA-N
XLogP3.25
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditridecyl oxalate
CID 18377796
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
decyl 2,3-dimethylbut-2-enoate
CID 146279966
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
hexadecyl 2-oxooctanoate
CID 145051782
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
acetic acid;octyl acetate
CID 87556300

Frequently Asked Questions

What is the IUPAC name of octyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The IUPAC name of octyl (Z)-2-cyano-3-hydroxybut-2-enoate (CID 88862683) is octyl (Z)-2-cyano-3-hydroxybut-2-enoate.
What is the SMILES notation for octyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The canonical SMILES for octyl (Z)-2-cyano-3-hydroxybut-2-enoate is CCCCCCCCOC(=O)/C(C#N)=C(/C)O.
What is the InChIKey of octyl (Z)-2-cyano-3-hydroxybut-2-enoate?
The InChIKey is NLRSTYWEOUWQDF-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-5-6-7-8-9-17-13(16)12(10-14)11(2)15/h15H,3-9H2,1-2H3/b12-11-.
What are the key properties of octyl (Z)-2-cyano-3-hydroxybut-2-enoate?
octyl (Z)-2-cyano-3-hydroxybut-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (Z)-2-cyano-3-hydroxybut-2-enoate is sourced from PubChem (CID 88862683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).