2-(3-morpholin-4-ylpropyl)pent-4-enoic acid

C12H21NO3 — CID 90427745

IUPAC2-(3-morpholin-4-ylpropyl)pent-4-enoic acid
SMILESC=CCC(CCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-2-4-11(12(14)15)5-3-6-13-7-9-16-10-8-13/h2,11H,1,3-10H2,(H,14,15)
InChIKeyLAHDDXNNYMRFDF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.38
Rot. Bonds7

About 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid

2-(3-morpholin-4-ylpropyl)pent-4-enoic acid (PubChem CID 90427745) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)pent-4-enoic acid
PubChem CID90427745
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(3-morpholin-4-ylpropyl)pent-4-enoic acid
SMILESC=CCC(CCCN1CCOCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-2-4-11(12(14)15)5-3-6-13-7-9-16-10-8-13/h2,11H,1,3-10H2,(H,14,15)
InChIKeyLAHDDXNNYMRFDF-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-2-methylidene-5-morpholin-4-ylpentanoic acid
CID 67155094
2-(3-Ethenyl-1-pentylpiperidin-4-yl)acetic acid
CID 68146762
(2R)-2-(3-morpholin-4-ylpropyl)pent-4-enoic acid
CID 90427743
ethyl (2R)-2-[3-(diethylamino)propyl]pent-4-enoate
CID 90429978
ethyl (2R)-2-(3-morpholin-4-ylpropyl)pent-4-enoate
CID 90429993
2-[6-(Morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid
CID 91435010
4-(1-Ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid
CID 91483707
4-Morpholin-4-ylcyclohex-3-ene-1-carboxylic acid
CID 118578822
2-(3-Ethenyl-1-methylpiperidin-4-yl)acetic acid
CID 17900621
3-Allyl-1-(2-hydroxyethyl)-3-piperidinecarboxylic acid
CID 72851948
3-Allyl-1-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72936945
3-allyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinecarboxylic acid
CID 72939883

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid (CID 90427745) is 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid is C=CCC(CCCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid?
The InChIKey is LAHDDXNNYMRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-4-11(12(14)15)5-3-6-13-7-9-16-10-8-13/h2,11H,1,3-10H2,(H,14,15).
What are the key properties of 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid?
2-(3-morpholin-4-ylpropyl)pent-4-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropyl)pent-4-enoic acid is sourced from PubChem (CID 90427745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).