5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid

C17H21IO5 — CID 163788466

IUPAC5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
SMILESCC(C)(I)OC(=O)/C=C/c1ccc(OCCCCC(=O)O)cc1
InChIInChI=1S/C17H21IO5/c1-17(2,18)23-16(21)11-8-13-6-9-14(10-7-13)22-12-4-3-5-15(19)20/h6-11H,3-5,12H2,1-2H3,(H,19,20)/b11-8+
InChIKeyMUPMXXGNTRIPSK-DHZHZOJOSA-N
MW432.25 g/mol
LogP4.05
Rot. Bonds9

About 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid

5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid (PubChem CID 163788466) has the molecular formula C17H21IO5 and a molecular weight of 432.25 g/mol. Its IUPAC name is 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
PubChem CID163788466
Molecular FormulaC17H21IO5
Molecular Weight432.25 g/mol
Exact Mass432.04
IUPAC Name5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
SMILESCC(C)(I)OC(=O)/C=C/c1ccc(OCCCCC(=O)O)cc1
InChIInChI=1S/C17H21IO5/c1-17(2,18)23-16(21)11-8-13-6-9-14(10-7-13)22-12-4-3-5-15(19)20/h6-11H,3-5,12H2,1-2H3,(H,19,20)/b11-8+
InChIKeyMUPMXXGNTRIPSK-DHZHZOJOSA-N
XLogP4.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid with MolForge

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Related Compounds

tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
5-[4-[(E)-3-(1-methylcyclopropyl)oxy-3-oxoprop-1-enyl]phenoxy]pentanoic acid
CID 70346663
tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
CID 154344431
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
7-(4-formylphenoxy)heptanoic acid
CID 169448959
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
5-(4-iodophenoxy)pentanoic acid
CID 22915460
4-[4-[(Z)-2-(4-aminophenyl)ethenyl]phenoxy]butanoic acid
CID 69438444
6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid
CID 91367976
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid (CID 163788466) is 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid is CC(C)(I)OC(=O)/C=C/c1ccc(OCCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
The InChIKey is MUPMXXGNTRIPSK-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H21IO5/c1-17(2,18)23-16(21)11-8-13-6-9-14(10-7-13)22-12-4-3-5-15(19)20/h6-11H,3-5,12H2,1-2H3,(H,19,20)/b11-8+.
What are the key properties of 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid?
5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid has a molecular weight of 432.25 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid is sourced from PubChem (CID 163788466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).