5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid

C21H30O3 — CID 89036660

IUPAC5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid
SMILESCC(C)=C(C(=C(C)C)C(OC(C)(C)C)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C21H30O3/c1-13(2)17(16-11-9-15(5)10-12-16)18(14(3)4)19(20(22)23)24-21(6,7)8/h9-12,19H,1-8H3,(H,22,23)
InChIKeyKVDVBNUBFMHWLO-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.39
Rot. Bonds5

About 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid

5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid (PubChem CID 89036660) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid.

Molecular Properties

Compound Name5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid
PubChem CID89036660
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid
SMILESCC(C)=C(C(=C(C)C)C(OC(C)(C)C)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C21H30O3/c1-13(2)17(16-11-9-15(5)10-12-16)18(14(3)4)19(20(22)23)24-21(6,7)8/h9-12,19H,1-8H3,(H,22,23)
InChIKeyKVDVBNUBFMHWLO-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-4-(4-methylphenyl)hexa-2,4-dien-3-yl]-4-methylbenzene
CID 132538169
acetic acid;4-methylbenzoic acid
CID 68925030
(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
CID 137447893
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
2-methylpropanoic acid;1,4-xylene
CID 142846820
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid?
The IUPAC name of 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid (CID 89036660) is 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid.
What is the SMILES notation for 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid?
The canonical SMILES for 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid is CC(C)=C(C(=C(C)C)C(OC(C)(C)C)C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid?
The InChIKey is KVDVBNUBFMHWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(2)17(16-11-9-15(5)10-12-16)18(14(3)4)19(20(22)23)24-21(6,7)8/h9-12,19H,1-8H3,(H,22,23).
What are the key properties of 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid?
5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid has a molecular weight of 330.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenehex-4-enoic acid is sourced from PubChem (CID 89036660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).