(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid

C12H23NO2 — CID 90428627

IUPAC(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid
SMILESC=CC[C@@H](CCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-8-11(12(14)15)9-7-10-13(5-2)6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)/t11-/m0/s1
InChIKeyVZTDDKJQJIUYHL-NSHDSACASA-N
MW213.32 g/mol
LogP2.39
Rot. Bonds9

About (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid

(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid (PubChem CID 90428627) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid
PubChem CID90428627
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid
SMILESC=CC[C@@H](CCCN(CC)CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-8-11(12(14)15)9-7-10-13(5-2)6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)/t11-/m0/s1
InChIKeyVZTDDKJQJIUYHL-NSHDSACASA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-Decadienoic acid, 5,9-dimethyl-2-(3-(dimethylamino)propyl)-
CID 6366129
2-(3-Dimethylaminopropyl)-5-methylhex-4-enoic acid
CID 129879880
2-[3-(Dimethylamino)propyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 3021177
2-(3-Acetamidopropyl)pent-4-enoic acid
CID 20736857
3-[2-(Diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 57143036
3-[2-(Dimethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 57160864
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butanoic acid
CID 67362986
2-(3-Ethenyl-1-pentylpiperidin-4-yl)acetic acid
CID 68146762
(2S)-1-hept-6-enyl-3-methylpyrrolidine-2-carboxylic acid
CID 68974282
(3S)-1-hept-6-en-1-yl-3-methyl-L-proline
CID 68995042
2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]acetic acid
CID 69706735
(4E)-3-[2-(diethylamino)ethyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 88844095

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid?
The IUPAC name of (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid (CID 90428627) is (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid.
What is the SMILES notation for (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid?
The canonical SMILES for (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid is C=CC[C@@H](CCCN(CC)CC)C(=O)O.
What is the InChIKey of (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid?
The InChIKey is VZTDDKJQJIUYHL-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-8-11(12(14)15)9-7-10-13(5-2)6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid?
(2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(diethylamino)propyl]pent-4-enoic acid is sourced from PubChem (CID 90428627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).