8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid

C13H21NO6 — CID 175358784

IUPAC8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid
SMILESCC(C)(C)OC(=O)NOC(=O)CCC=CCCC(=O)O
InChIInChI=1S/C13H21NO6/c1-13(2,3)19-12(18)14-20-11(17)9-7-5-4-6-8-10(15)16/h4-5H,6-9H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyVTHNYFGPDYDUSK-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.17
Rot. Bonds6

About 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid

8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid (PubChem CID 175358784) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid
PubChem CID175358784
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid
SMILESCC(C)(C)OC(=O)NOC(=O)CCC=CCCC(=O)O
InChIInChI=1S/C13H21NO6/c1-13(2,3)19-12(18)14-20-11(17)9-7-5-4-6-8-10(15)16/h4-5H,6-9H2,1-3H3,(H,14,18)(H,15,16)
InChIKeyVTHNYFGPDYDUSK-UHFFFAOYSA-N
XLogP2.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-enoic acid
CID 10444454
[(2-methylpropan-2-yl)oxycarbonylamino] hexadecanoate
CID 57188346
[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
CID 23087927
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
tert-butyl hex-4-enoate
CID 86102608
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
tert-butyl carbamate;pent-4-enoic acid
CID 142994307
14,14-dimethylpentadeca-4,8,12-trienoic acid
CID 141431302
(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid
CID 174174979
dimethyl (E)-oct-4-enedioate
CID 15585051
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid (CID 175358784) is 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid is CC(C)(C)OC(=O)NOC(=O)CCC=CCCC(=O)O.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid?
The InChIKey is VTHNYFGPDYDUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-13(2,3)19-12(18)14-20-11(17)9-7-5-4-6-8-10(15)16/h4-5H,6-9H2,1-3H3,(H,14,18)(H,15,16).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid?
8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-8-oxooct-4-enoic acid is sourced from PubChem (CID 175358784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).