2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid

C12H20O4 — CID 88579591

IUPAC2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OC(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-8(2)9(13)16-12(5,6)7-11(3,4)10(14)15/h1,7H2,2-6H3,(H,14,15)
InChIKeyFVZKAUSJAWXTCR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds5

About 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid

2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid (PubChem CID 88579591) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
PubChem CID88579591
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OC(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-8(2)9(13)16-12(5,6)7-11(3,4)10(14)15/h1,7H2,2-6H3,(H,14,15)
InChIKeyFVZKAUSJAWXTCR-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate
CID 167089242
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
[1-[bis[2-methyl-2-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 87627513
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
(2-methyl-1-phosphorosooxypropan-2-yl) 2-methylprop-2-enoate
CID 150505910
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[4-hydroxy-3,3-bis(hydroxymethyl)-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 172736329

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid (CID 88579591) is 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid is C=C(C)C(=O)OC(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
The InChIKey is FVZKAUSJAWXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2)9(13)16-12(5,6)7-11(3,4)10(14)15/h1,7H2,2-6H3,(H,14,15).
What are the key properties of 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid?
2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid is sourced from PubChem (CID 88579591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).