5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid

C16H26O6 — CID 134314142

IUPAC5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid
SMILESC=CC(=O)OCCCCOC(=O)CC(CC(=O)O)CC(C)C
InChIInChI=1S/C16H26O6/c1-4-15(19)21-7-5-6-8-22-16(20)11-13(9-12(2)3)10-14(17)18/h4,12-13H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyYPGLVZHFUMCAIC-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.57
Rot. Bonds12

About 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid

5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid (PubChem CID 134314142) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid
PubChem CID134314142
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid
SMILESC=CC(=O)OCCCCOC(=O)CC(CC(=O)O)CC(C)C
InChIInChI=1S/C16H26O6/c1-4-15(19)21-7-5-6-8-22-16(20)11-13(9-12(2)3)10-14(17)18/h4,12-13H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyYPGLVZHFUMCAIC-UHFFFAOYSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.57
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

4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate
CID 155215585
6-methylheptyl prop-2-enoate;2-(prop-2-enoylamino)butanedioic acid
CID 74934606
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
2-(3-prop-2-enoyloxypropyl)butanedioic acid
CID 130234313
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
4-[1,2,2-tris(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 134465338
4-methoxybutyl prop-2-enoate
CID 22321356

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid (CID 134314142) is 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid is C=CC(=O)OCCCCOC(=O)CC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid?
The InChIKey is YPGLVZHFUMCAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-15(19)21-7-5-6-8-22-16(20)11-13(9-12(2)3)10-14(17)18/h4,12-13H,1,5-11H2,2-3H3,(H,17,18).
What are the key properties of 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid?
5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid is sourced from PubChem (CID 134314142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).