2-hexan-2-yloxyethyl 2-cyanopent-2-enoate

C14H23NO3 — CID 173220501

IUPAC2-hexan-2-yloxyethyl 2-cyanopent-2-enoate
SMILESCCC=C(C#N)C(=O)OCCOC(C)CCCC
InChIInChI=1S/C14H23NO3/c1-4-6-8-12(3)17-9-10-18-14(16)13(11-15)7-5-2/h7,12H,4-6,8-10H2,1-3H3
InChIKeyGBJFXLDUBMXBGG-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.98
Rot. Bonds9

About 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate

2-hexan-2-yloxyethyl 2-cyanopent-2-enoate (PubChem CID 173220501) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate.

Molecular Properties

Compound Name2-hexan-2-yloxyethyl 2-cyanopent-2-enoate
PubChem CID173220501
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-hexan-2-yloxyethyl 2-cyanopent-2-enoate
SMILESCCC=C(C#N)C(=O)OCCOC(C)CCCC
InChIInChI=1S/C14H23NO3/c1-4-6-8-12(3)17-9-10-18-14(16)13(11-15)7-5-2/h7,12H,4-6,8-10H2,1-3H3
InChIKeyGBJFXLDUBMXBGG-UHFFFAOYSA-N
XLogP2.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
CID 140808149
dodecyl (E)-2-cyano-3-(methylamino)prop-2-enoate
CID 3037544
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
butyl 3-butoxy-2-cyanoprop-2-enoate
CID 86112544
ethyl 2-cyano-6-sulfanylnonadec-2-enoate
CID 57138191
octan-2-yl (2E,4E)-2-cyano-5-(methylamino)penta-2,4-dienoate
CID 121369019
2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
2-butoxyhexane;ethane
CID 144590910
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
2-[2-(2-hexan-2-yloxyethoxy)ethoxy]ethyl benzoate
CID 175732668

Frequently Asked Questions

What is the IUPAC name of 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate?
The IUPAC name of 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate (CID 173220501) is 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate.
What is the SMILES notation for 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate?
The canonical SMILES for 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate is CCC=C(C#N)C(=O)OCCOC(C)CCCC.
What is the InChIKey of 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate?
The InChIKey is GBJFXLDUBMXBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-6-8-12(3)17-9-10-18-14(16)13(11-15)7-5-2/h7,12H,4-6,8-10H2,1-3H3.
What are the key properties of 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate?
2-hexan-2-yloxyethyl 2-cyanopent-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yloxyethyl 2-cyanopent-2-enoate is sourced from PubChem (CID 173220501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).