(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate

C10H13NO3 — CID 141169453

IUPAC(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CC)C(=C)C#N
InChIInChI=1S/C10H13NO3/c1-5-10(13,8(4)6-11)14-9(12)7(2)3/h13H,2,4-5H2,1,3H3
InChIKeyGARYIGRJACYHED-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.28
Rot. Bonds4

About (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate

(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate (PubChem CID 141169453) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate
PubChem CID141169453
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CC)C(=C)C#N
InChIInChI=1S/C10H13NO3/c1-5-10(13,8(4)6-11)14-9(12)7(2)3/h13H,2,4-5H2,1,3H3
InChIKeyGARYIGRJACYHED-UHFFFAOYSA-N
XLogP1.28
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
hydroxy-dimethyl-[2-(2-methylprop-2-enoyloxy)butan-2-yl]azanium
CID 87307438
3-hydroxyhex-5-en-3-yl 2-methylprop-2-enoate
CID 87364326
[1-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-oxido-oxophosphanium
CID 175530429
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
2-methylbutan-2-yl 2-cyanoprop-2-enoate
CID 88732946
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
(2R)-2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
CID 97052188

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate (CID 141169453) is (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)(CC)C(=C)C#N.
What is the InChIKey of (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate?
The InChIKey is GARYIGRJACYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-10(13,8(4)6-11)14-9(12)7(2)3/h13H,2,4-5H2,1,3H3.
What are the key properties of (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate?
(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate has a molecular weight of 195.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 141169453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).