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

C20H28O5 — CID 68758050

IUPAC2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
SMILESCCCCOc1ccc(C=CC(C)C(C(=O)O)(C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H28O5/c1-5-6-13-25-17-11-9-16(10-12-17)8-7-15(4)20(14(2)3,18(21)22)19(23)24/h7-12,14-15H,5-6,13H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyULUAXMQVDRWSJG-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.33
Rot. Bonds10

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

2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid (PubChem CID 68758050) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
PubChem CID68758050
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
SMILESCCCCOc1ccc(C=CC(C)C(C(=O)O)(C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H28O5/c1-5-6-13-25-17-11-9-16(10-12-17)8-7-15(4)20(14(2)3,18(21)22)19(23)24/h7-12,14-15H,5-6,13H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyULUAXMQVDRWSJG-UHFFFAOYSA-N
XLogP4.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-ethoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid
CID 68759731
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
CID 103092555
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol
CID 159218615
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 167030876
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
The IUPAC name of 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid (CID 68758050) is 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
The canonical SMILES for 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid is CCCCOc1ccc(C=CC(C)C(C(=O)O)(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
The InChIKey is ULUAXMQVDRWSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-6-13-25-17-11-9-16(10-12-17)8-7-15(4)20(14(2)3,18(21)22)19(23)24/h7-12,14-15H,5-6,13H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid?
2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid has a molecular weight of 348.44 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxyphenyl)but-3-en-2-yl]-2-propan-2-ylpropanedioic acid is sourced from PubChem (CID 68758050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).