5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid

C17H22O5 — CID 54165322

IUPAC5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(C(C)(O)CC=CC(=O)O)cc1
InChIInChI=1S/C17H22O5/c1-16(2,3)22-15(20)12-7-9-13(10-8-12)17(4,21)11-5-6-14(18)19/h5-10,21H,11H2,1-4H3,(H,18,19)
InChIKeyORGGUZNMEXUXPM-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.88
Rot. Bonds5

About 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid

5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid (PubChem CID 54165322) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid
PubChem CID54165322
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(C(C)(O)CC=CC(=O)O)cc1
InChIInChI=1S/C17H22O5/c1-16(2,3)22-15(20)12-7-9-13(10-8-12)17(4,21)11-5-6-14(18)19/h5-10,21H,11H2,1-4H3,(H,18,19)
InChIKeyORGGUZNMEXUXPM-UHFFFAOYSA-N
XLogP2.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
CID 162139404
CID 162139404
tert-butyl 4-(3-bromoprop-1-enyl)benzoate
CID 169476341
tert-butyl 4-(hydroxycarbamoyl)benzoate
CID 164566523
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid?
The IUPAC name of 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid (CID 54165322) is 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid.
What is the SMILES notation for 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid?
The canonical SMILES for 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid is CC(C)(C)OC(=O)c1ccc(C(C)(O)CC=CC(=O)O)cc1.
What is the InChIKey of 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid?
The InChIKey is ORGGUZNMEXUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-16(2,3)22-15(20)12-7-9-13(10-8-12)17(4,21)11-5-6-14(18)19/h5-10,21H,11H2,1-4H3,(H,18,19).
What are the key properties of 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid?
5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]hex-2-enoic acid is sourced from PubChem (CID 54165322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).