2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid

C11H16O5 — CID 174833917

IUPAC2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OCCCC(C(C)=O)C(=O)O
InChIInChI=1S/C11H16O5/c1-7(2)11(15)16-6-4-5-9(8(3)12)10(13)14/h9H,1,4-6H2,2-3H3,(H,13,14)
InChIKeyULSFMSNSVXCZPN-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.18
Rot. Bonds7

About 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid

2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid (PubChem CID 174833917) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid.

Molecular Properties

Compound Name2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
PubChem CID174833917
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OCCCC(C(C)=O)C(=O)O
InChIInChI=1S/C11H16O5/c1-7(2)11(15)16-6-4-5-9(8(3)12)10(13)14/h9H,1,4-6H2,2-3H3,(H,13,14)
InChIKeyULSFMSNSVXCZPN-UHFFFAOYSA-N
XLogP1.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[10-(2-methylprop-2-enoyloxy)decyl]propanedioic acid
CID 14453192
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
(5-hydroxy-4-methylhexyl) 2-methylprop-2-enoate
CID 173435405
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
(6-hydroxy-4-methylheptyl) 2-methylprop-2-enoate
CID 175163643

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid?
The IUPAC name of 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid (CID 174833917) is 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid.
What is the SMILES notation for 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid?
The canonical SMILES for 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid is C=C(C)C(=O)OCCCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid?
The InChIKey is ULSFMSNSVXCZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(2)11(15)16-6-4-5-9(8(3)12)10(13)14/h9H,1,4-6H2,2-3H3,(H,13,14).
What are the key properties of 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid?
2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(2-methylprop-2-enoyloxy)pentanoic acid is sourced from PubChem (CID 174833917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).