2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid

C18H24O5 — CID 68759731

IUPAC2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
SMILESCCOc1ccc(C=CC(C)C(C(=O)O)(C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H24O5/c1-5-23-15-10-8-14(9-11-15)7-6-13(4)18(12(2)3,16(19)20)17(21)22/h6-13H,5H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyYKBHLAXZJVLSLG-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.55
Rot. Bonds8

About 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid

2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid (PubChem CID 68759731) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
PubChem CID68759731
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
SMILESCCOc1ccc(C=CC(C)C(C(=O)O)(C(=O)O)C(C)C)cc1
InChIInChI=1S/C18H24O5/c1-5-23-15-10-8-14(9-11-15)7-6-13(4)18(12(2)3,16(19)20)17(21)22/h6-13H,5H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyYKBHLAXZJVLSLG-UHFFFAOYSA-N
XLogP3.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
CID 68758050
3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
CID 70283324
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
5-(4-ethoxyphenyl)pent-4-enoic acid
CID 54525695
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfanylbutanoic acid
CID 108766867
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-methylamino]acetic acid
CID 43092174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
The IUPAC name of 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid (CID 68759731) is 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid is CCOc1ccc(C=CC(C)C(C(=O)O)(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
The InChIKey is YKBHLAXZJVLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-23-15-10-8-14(9-11-15)7-6-13(4)18(12(2)3,16(19)20)17(21)22/h6-13H,5H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid has a molecular weight of 320.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid is sourced from PubChem (CID 68759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).