(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid

C21H30O4 — CID 70187156

IUPAC(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
SMILESCC(C)CC(C(=O)O)C(C/C=C\c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O4/c1-15(2)14-18(19(22)23)17(20(24)25-21(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,15,17-18H,13-14H2,1-5H3,(H,22,23)/b12-9-
InChIKeyWNMZLOWDBBFFAU-XFXZXTDPSA-N
MW346.47 g/mol
LogP4.79
Rot. Bonds8

About (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid

(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid (PubChem CID 70187156) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
PubChem CID70187156
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
SMILESCC(C)CC(C(=O)O)C(C/C=C\c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O4/c1-15(2)14-18(19(22)23)17(20(24)25-21(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,15,17-18H,13-14H2,1-5H3,(H,22,23)/b12-9-
InChIKeyWNMZLOWDBBFFAU-XFXZXTDPSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-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

tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
CID 70238670
tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756751
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
CID 100974902
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
(2S)-2-[(1S)-1-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-methylpentanoic acid
CID 57185526
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167
dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
CID 57271011
methyl (E)-3-methyl-2-[(E)-3-phenylprop-2-enyl]hex-4-enoate
CID 102485745

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid?
The IUPAC name of (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid (CID 70187156) is (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid.
What is the SMILES notation for (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid?
The canonical SMILES for (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid is CC(C)CC(C(=O)O)C(C/C=C\c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid?
The InChIKey is WNMZLOWDBBFFAU-XFXZXTDPSA-N. The full InChI is InChI=1S/C21H30O4/c1-15(2)14-18(19(22)23)17(20(24)25-21(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,15,17-18H,13-14H2,1-5H3,(H,22,23)/b12-9-.
What are the key properties of (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid?
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid has a molecular weight of 346.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid is sourced from PubChem (CID 70187156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).