2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid

C12H21NO4 — CID 141484966

IUPAC2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid
SMILESCCCC=CC(CC(=O)NCCCO)C(=O)O
InChIInChI=1S/C12H21NO4/c1-2-3-4-6-10(12(16)17)9-11(15)13-7-5-8-14/h4,6,10,14H,2-3,5,7-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyDJRXJWMRMBLPQI-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.93
Rot. Bonds9

About 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid

2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid (PubChem CID 141484966) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid
PubChem CID141484966
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid
SMILESCCCC=CC(CC(=O)NCCCO)C(=O)O
InChIInChI=1S/C12H21NO4/c1-2-3-4-6-10(12(16)17)9-11(15)13-7-5-8-14/h4,6,10,14H,2-3,5,7-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyDJRXJWMRMBLPQI-UHFFFAOYSA-N
XLogP0.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid
CID 155278641
2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
CID 87965247
sodium (E)-3-carboxyoct-4-enoate
CID 102118531
(Z)-2-butylhept-3-enoic acid
CID 166071483
2-dodec-1-enyl-N-(3-hydroxypropyl)butanediamide
CID 141484953
(Z)-2-propylhept-3-enoic acid
CID 156873646
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
(3R)-N-(3-hydroxypropyl)-3-methylpentanamide
CID 173107720
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-[2-[bis(3-hydroxypropyl)amino]-2-oxoethyl]tetradec-3-enoic acid
CID 141484955

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid?
The IUPAC name of 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid (CID 141484966) is 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid is CCCC=CC(CC(=O)NCCCO)C(=O)O.
What is the InChIKey of 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid?
The InChIKey is DJRXJWMRMBLPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-3-4-6-10(12(16)17)9-11(15)13-7-5-8-14/h4,6,10,14H,2-3,5,7-9H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid?
2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)-2-oxoethyl]hept-3-enoic acid is sourced from PubChem (CID 141484966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).