5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid

C13H20O6 — CID 154734289

IUPAC5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
SMILESC=CCOC(=O)C(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H20O6/c1-5-8-18-12(17)9(11(15)16)6-7-10(14)19-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,16)
InChIKeyQNWASRLELYSNFO-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds7

About 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid

5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid (PubChem CID 154734289) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
PubChem CID154734289
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
SMILESC=CCOC(=O)C(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H20O6/c1-5-8-18-12(17)9(11(15)16)6-7-10(14)19-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,16)
InChIKeyQNWASRLELYSNFO-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate
CID 59457034
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
(2S,3S)-2-amino-3-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 54069607
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid (CID 154734289) is 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid is C=CCOC(=O)C(CCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid?
The InChIKey is QNWASRLELYSNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-8-18-12(17)9(11(15)16)6-7-10(14)19-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,15,16).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid?
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid is sourced from PubChem (CID 154734289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).