8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid

C15H25NO5 — CID 118143504

IUPAC8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
SMILESC=C(C)C(=O)OCCCNC(=O)CCCCCCC(=O)O
InChIInChI=1S/C15H25NO5/c1-12(2)15(20)21-11-7-10-16-13(17)8-5-3-4-6-9-14(18)19/h1,3-11H2,2H3,(H,16,17)(H,18,19)
InChIKeyGTCBJOZYWYBZPQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.04
Rot. Bonds12

About 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid

8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid (PubChem CID 118143504) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
PubChem CID118143504
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
SMILESC=C(C)C(=O)OCCCNC(=O)CCCCCCC(=O)O
InChIInChI=1S/C15H25NO5/c1-12(2)15(20)21-11-7-10-16-13(17)8-5-3-4-6-9-14(18)19/h1,3-11H2,2H3,(H,16,17)(H,18,19)
InChIKeyGTCBJOZYWYBZPQ-UHFFFAOYSA-N
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
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'}

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Related Compounds

10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
CID 87413355
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870
3-acetamidopropyl 2-methylprop-2-enoate
CID 15055173
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid?
The IUPAC name of 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid (CID 118143504) is 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid?
The canonical SMILES for 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid is C=C(C)C(=O)OCCCNC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid?
The InChIKey is GTCBJOZYWYBZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-12(2)15(20)21-11-7-10-16-13(17)8-5-3-4-6-9-14(18)19/h1,3-11H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid?
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid is sourced from PubChem (CID 118143504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).