2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid

C12H18O4 — CID 175238200

IUPAC2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
SMILESC=C(C)C(=O)OC(C)(C)CC=C(C)C(=O)O
InChIInChI=1S/C12H18O4/c1-8(2)11(15)16-12(4,5)7-6-9(3)10(13)14/h6H,1,7H2,2-5H3,(H,13,14)
InChIKeyALQLHLVOVIMULP-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds5

About 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid

2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid (PubChem CID 175238200) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid.

Molecular Properties

Compound Name2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
PubChem CID175238200
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
SMILESC=C(C)C(=O)OC(C)(C)CC=C(C)C(=O)O
InChIInChI=1S/C12H18O4/c1-8(2)11(15)16-12(4,5)7-6-9(3)10(13)14/h6H,1,7H2,2-5H3,(H,13,14)
InChIKeyALQLHLVOVIMULP-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
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

[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
CID 88579591
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
[1-[bis[2-methyl-2-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 87627513
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate
CID 167089242
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
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
8-[2-methyl-2-(2-methylprop-2-enoyloxy)propoxy]-8-oxooctanoic acid
CID 155658735
2-methyl-6-(2-methylprop-2-enoyloxy)hept-2-enoic acid
CID 174542655

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid?
The IUPAC name of 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid (CID 175238200) is 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid.
What is the SMILES notation for 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid?
The canonical SMILES for 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid is C=C(C)C(=O)OC(C)(C)CC=C(C)C(=O)O.
What is the InChIKey of 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid?
The InChIKey is ALQLHLVOVIMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)11(15)16-12(4,5)7-6-9(3)10(13)14/h6H,1,7H2,2-5H3,(H,13,14).
What are the key properties of 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid?
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid is sourced from PubChem (CID 175238200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).