3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid

C18H24O4 — CID 134524220

IUPAC3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
SMILESC=CCC[C@H](Cc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O4/c1-5-6-9-15(17(21)22-18(2,3)4)12-13-8-7-10-14(11-13)16(19)20/h5,7-8,10-11,15H,1,6,9,12H2,2-4H3,(H,19,20)/t15-/m1/s1
InChIKeyHDXKIZPEOAXVJV-OAHLLOKOSA-N
MW304.39 g/mol
LogP3.85
Rot. Bonds7

About 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid

3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid (PubChem CID 134524220) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
PubChem CID134524220
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
SMILESC=CCC[C@H](Cc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24O4/c1-5-6-9-15(17(21)22-18(2,3)4)12-13-8-7-10-14(11-13)16(19)20/h5,7-8,10-11,15H,1,6,9,12H2,2-4H3,(H,19,20)/t15-/m1/s1
InChIKeyHDXKIZPEOAXVJV-OAHLLOKOSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic 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

5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155381078
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(2-fluoropropyl)benzoic acid
CID 84658380
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid
CID 176564767
3-[2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzoic acid
CID 70665521

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid?
The IUPAC name of 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid (CID 134524220) is 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid.
What is the SMILES notation for 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid?
The canonical SMILES for 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid is C=CCC[C@H](Cc1cccc(C(=O)O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid?
The InChIKey is HDXKIZPEOAXVJV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-6-9-15(17(21)22-18(2,3)4)12-13-8-7-10-14(11-13)16(19)20/h5,7-8,10-11,15H,1,6,9,12H2,2-4H3,(H,19,20)/t15-/m1/s1.
What are the key properties of 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid?
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid is sourced from PubChem (CID 134524220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).