octan-2-yl 3-cyanoprop-2-enoate

C12H19NO2 — CID 53417148

IUPACoctan-2-yl 3-cyanoprop-2-enoate
SMILESCCCCCCC(C)OC(=O)C=CC#N
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyJPJBLJYIWFFPCG-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.97
Rot. Bonds7

About octan-2-yl 3-cyanoprop-2-enoate

octan-2-yl 3-cyanoprop-2-enoate (PubChem CID 53417148) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is octan-2-yl 3-cyanoprop-2-enoate.

Molecular Properties

Compound Nameoctan-2-yl 3-cyanoprop-2-enoate
PubChem CID53417148
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameoctan-2-yl 3-cyanoprop-2-enoate
SMILESCCCCCCC(C)OC(=O)C=CC#N
InChIInChI=1S/C12H19NO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyJPJBLJYIWFFPCG-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
4-O-hex-4-yn-3-yl 1-O-octan-2-yl (E)-but-2-enedioate
CID 91701164
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
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
nonyl 3-cyanoprop-2-enoate
CID 87530180
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
dodecan-2-yl carbamate
CID 87166225

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 3-cyanoprop-2-enoate?
The IUPAC name of octan-2-yl 3-cyanoprop-2-enoate (CID 53417148) is octan-2-yl 3-cyanoprop-2-enoate.
What is the SMILES notation for octan-2-yl 3-cyanoprop-2-enoate?
The canonical SMILES for octan-2-yl 3-cyanoprop-2-enoate is CCCCCCC(C)OC(=O)C=CC#N.
What is the InChIKey of octan-2-yl 3-cyanoprop-2-enoate?
The InChIKey is JPJBLJYIWFFPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of octan-2-yl 3-cyanoprop-2-enoate?
octan-2-yl 3-cyanoprop-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3-cyanoprop-2-enoate is sourced from PubChem (CID 53417148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).