4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid

C17H20O6 — CID 67856211

IUPAC4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid
SMILESC=CC(=O)OCCC[C@@H](C)CC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20O6/c1-3-15(18)22-10-4-5-12(2)11-16(19)23-14-8-6-13(7-9-14)17(20)21/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,20,21)/t12-/m1/s1
InChIKeyYEPIBJQYXGEFLY-GFCCVEGCSA-N
MW320.34 g/mol
LogP2.83
Rot. Bonds9

About 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid

4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid (PubChem CID 67856211) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid
PubChem CID67856211
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid
SMILESC=CC(=O)OCCC[C@@H](C)CC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20O6/c1-3-15(18)22-10-4-5-12(2)11-16(19)23-14-8-6-13(7-9-14)17(20)21/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,20,21)/t12-/m1/s1
InChIKeyYEPIBJQYXGEFLY-GFCCVEGCSA-N
XLogP2.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
CID 134236367
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-methylhexyl prop-2-enoate
CID 58980362
4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid
CID 89276570
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
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-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-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid?
The IUPAC name of 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid (CID 67856211) is 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid.
What is the SMILES notation for 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid?
The canonical SMILES for 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid is C=CC(=O)OCCC[C@@H](C)CC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid?
The InChIKey is YEPIBJQYXGEFLY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20O6/c1-3-15(18)22-10-4-5-12(2)11-16(19)23-14-8-6-13(7-9-14)17(20)21/h3,6-9,12H,1,4-5,10-11H2,2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid?
4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid has a molecular weight of 320.34 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-6-prop-2-enoyloxyhexanoyl]oxybenzoic acid is sourced from PubChem (CID 67856211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).