5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid

C19H24O6 — CID 173398155

IUPAC5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid
SMILESCc1ccccc1C=CC(=O)OCCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C19H24O6/c1-15-7-2-3-8-16(15)11-12-19(23)25-14-5-4-13-24-18(22)10-6-9-17(20)21/h2-3,7-8,11-12H,4-6,9-10,13-14H2,1H3,(H,20,21)
InChIKeyUMIYGJNCZCRGRF-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.13
Rot. Bonds11

About 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid

5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid (PubChem CID 173398155) has the molecular formula C19H24O6 and a molecular weight of 348.39 g/mol. Its IUPAC name is 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid
PubChem CID173398155
Molecular FormulaC19H24O6
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid
SMILESCc1ccccc1C=CC(=O)OCCCCOC(=O)CCCC(=O)O
InChIInChI=1S/C19H24O6/c1-15-7-2-3-8-16(15)11-12-19(23)25-14-5-4-13-24-18(22)10-6-9-17(20)21/h2-3,7-8,11-12H,4-6,9-10,13-14H2,1H3,(H,20,21)
InChIKeyUMIYGJNCZCRGRF-UHFFFAOYSA-N
XLogP3.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
CID 174879871
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
(Z)-5-(2-methylphenyl)pent-4-enoic acid
CID 124649897
4-[[(E)-3-(2-methylphenyl)prop-2-enoyl]-propan-2-ylamino]butanoic acid
CID 60825848
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
6-[3-(4-formylphenyl)prop-2-enoyloxy]hexanoic acid
CID 91367976

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid (CID 173398155) is 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid is Cc1ccccc1C=CC(=O)OCCCCOC(=O)CCCC(=O)O.
What is the InChIKey of 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid?
The InChIKey is UMIYGJNCZCRGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-15-7-2-3-8-16(15)11-12-19(23)25-14-5-4-13-24-18(22)10-6-9-17(20)21/h2-3,7-8,11-12H,4-6,9-10,13-14H2,1H3,(H,20,21).
What are the key properties of 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid?
5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid has a molecular weight of 348.39 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(2-methylphenyl)prop-2-enoyloxy]butoxy]-5-oxopentanoic acid is sourced from PubChem (CID 173398155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).