2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid

C14H23NO4 — CID 175186201

IUPAC2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid
SMILESCCCCCCOCCOCCC=C(C#N)C(=O)O
InChIInChI=1S/C14H23NO4/c1-2-3-4-5-8-18-10-11-19-9-6-7-13(12-15)14(16)17/h7H,2-6,8-11H2,1H3,(H,16,17)
InChIKeyWLAJKWZCDXCGNJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.52
Rot. Bonds12

About 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid

2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid (PubChem CID 175186201) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid
PubChem CID175186201
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid
SMILESCCCCCCOCCOCCC=C(C#N)C(=O)O
InChIInChI=1S/C14H23NO4/c1-2-3-4-5-8-18-10-11-19-9-6-7-13(12-15)14(16)17/h7H,2-6,8-11H2,1H3,(H,16,17)
InChIKeyWLAJKWZCDXCGNJ-UHFFFAOYSA-N
XLogP2.52
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
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-cyano-5-propoxypent-2-enoic acid
CID 90825047
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2-cyano-5-propan-2-ylperoxypent-2-enoic acid
CID 150525876
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-hexoxyethyl 2-cyanoprop-2-enoate
CID 20547382
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
1-(2-nonoxyethoxy)nonane
CID 87982931
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid?
The IUPAC name of 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid (CID 175186201) is 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid.
What is the SMILES notation for 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid?
The canonical SMILES for 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid is CCCCCCOCCOCCC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid?
The InChIKey is WLAJKWZCDXCGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-3-4-5-8-18-10-11-19-9-6-7-13(12-15)14(16)17/h7H,2-6,8-11H2,1H3,(H,16,17).
What are the key properties of 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid?
2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid has a molecular weight of 269.34 g/mol, XLogP of 2.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid is sourced from PubChem (CID 175186201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).