4-cyanobutyl prop-2-enoate;hex-5-ynoic acid

C14H19NO4 — CID 175289131

IUPAC4-cyanobutyl prop-2-enoate;hex-5-ynoic acid
SMILESC#CCCCC(=O)O.C=CC(=O)OCCCCC#N
InChIInChI=1S/C8H11NO2.C6H8O2/c1-2-8(10)11-7-5-3-4-6-9;1-2-3-4-5-6(7)8/h2H,1,3-5,7H2;1H,3-5H2,(H,7,8)
InChIKeyPWKBRRBUVNFXLS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.28
Rot. Bonds8

About 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid

4-cyanobutyl prop-2-enoate;hex-5-ynoic acid (PubChem CID 175289131) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid.

Molecular Properties

Compound Name4-cyanobutyl prop-2-enoate;hex-5-ynoic acid
PubChem CID175289131
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-cyanobutyl prop-2-enoate;hex-5-ynoic acid
SMILESC#CCCCC(=O)O.C=CC(=O)OCCCCC#N
InChIInChI=1S/C8H11NO2.C6H8O2/c1-2-8(10)11-7-5-3-4-6-9;1-2-3-4-5-6(7)8/h2H,1,3-5,7H2;1H,3-5H2,(H,7,8)
InChIKeyPWKBRRBUVNFXLS-UHFFFAOYSA-N
XLogP2.28
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl hex-5-ynoate
CID 88551211
butyl prop-2-enoate;undec-10-enenitrile
CID 86725080
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
heptadec-16-ynoic acid
CID 5312626
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
3-[3-cyanopropyl-(3-isocyanopropyl)-(3-prop-2-enoyloxypropyl)silyl]propyl prop-2-enoate
CID 23382012
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 134465338
4-(1-cyanoethoxy)butyl prop-2-enoate
CID 141064228
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid?
The IUPAC name of 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid (CID 175289131) is 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid.
What is the SMILES notation for 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid?
The canonical SMILES for 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid is C#CCCCC(=O)O.C=CC(=O)OCCCCC#N.
What is the InChIKey of 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid?
The InChIKey is PWKBRRBUVNFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C6H8O2/c1-2-8(10)11-7-5-3-4-6-9;1-2-3-4-5-6(7)8/h2H,1,3-5,7H2;1H,3-5H2,(H,7,8).
What are the key properties of 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid?
4-cyanobutyl prop-2-enoate;hex-5-ynoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl prop-2-enoate;hex-5-ynoic acid is sourced from PubChem (CID 175289131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).