ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate

C14H21NO4 — CID 87320372

IUPACethyl 3-(2-cyanoprop-2-enoyloxy)octanoate
SMILESC=C(C#N)C(=O)OC(CCCCC)CC(=O)OCC
InChIInChI=1S/C14H21NO4/c1-4-6-7-8-12(9-13(16)18-5-2)19-14(17)11(3)10-15/h12H,3-9H2,1-2H3
InChIKeyNEPQFPLXORITHN-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.51
Rot. Bonds9

About ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate

ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate (PubChem CID 87320372) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoprop-2-enoyloxy)octanoate
PubChem CID87320372
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 3-(2-cyanoprop-2-enoyloxy)octanoate
SMILESC=C(C#N)C(=O)OC(CCCCC)CC(=O)OCC
InChIInChI=1S/C14H21NO4/c1-4-6-7-8-12(9-13(16)18-5-2)19-14(17)11(3)10-15/h12H,3-9H2,1-2H3
InChIKeyNEPQFPLXORITHN-UHFFFAOYSA-N
XLogP2.51
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 87744175
ethyl 3-butylnonanoate
CID 131636821
ethyl (3R)-3-cyanohexanoate
CID 129391759
diethyl 2-octylbutanedioate
CID 15054026
octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate?
The IUPAC name of ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate (CID 87320372) is ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate.
What is the SMILES notation for ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate?
The canonical SMILES for ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate is C=C(C#N)C(=O)OC(CCCCC)CC(=O)OCC.
What is the InChIKey of ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate?
The InChIKey is NEPQFPLXORITHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-6-7-8-12(9-13(16)18-5-2)19-14(17)11(3)10-15/h12H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate?
ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate has a molecular weight of 267.32 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate is sourced from PubChem (CID 87320372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).