4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid

C21H26O8 — CID 134236367

IUPAC4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCC(C)COC(=O)CCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26O8/c1-3-18(22)27-13-5-4-6-15(2)14-28-19(23)11-12-20(24)29-17-9-7-16(8-10-17)21(25)26/h3,7-10,15H,1,4-6,11-14H2,2H3,(H,25,26)
InChIKeyIXPFCPRKYDYDKA-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.15
Rot. Bonds13

About 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid

4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid (PubChem CID 134236367) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
PubChem CID134236367
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCC(C)COC(=O)CCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26O8/c1-3-18(22)27-13-5-4-6-15(2)14-28-19(23)11-12-20(24)29-17-9-7-16(8-10-17)21(25)26/h3,7-10,15H,1,4-6,11-14H2,2H3,(H,25,26)
InChIKeyIXPFCPRKYDYDKA-UHFFFAOYSA-N
XLogP3.15
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid
CID 67856211
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
4-O-(4-formylphenyl) 1-O-(2-prop-2-enoyloxypropyl) butanedioate
CID 134236400
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid
CID 174567210
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid (CID 134236367) is 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid is C=CC(=O)OCCCCC(C)COC(=O)CCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid?
The InChIKey is IXPFCPRKYDYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-3-18(22)27-13-5-4-6-15(2)14-28-19(23)11-12-20(24)29-17-9-7-16(8-10-17)21(25)26/h3,7-10,15H,1,4-6,11-14H2,2H3,(H,25,26).
What are the key properties of 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid?
4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid has a molecular weight of 406.43 g/mol, XLogP of 3.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid is sourced from PubChem (CID 134236367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).