[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate

C17H26O5 — CID 139852007

IUPAC[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(=O)CC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C17H26O5/c1-11(2)14(19)21-16(5,6)9-13(18)10-17(7,8)22-15(20)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKeyLKHOMSYIMUZQBQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.13
Rot. Bonds8

About [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate

[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate (PubChem CID 139852007) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
PubChem CID139852007
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(=O)CC(C)(C)OC(=O)C(=C)C
InChIInChI=1S/C17H26O5/c1-11(2)14(19)21-16(5,6)9-13(18)10-17(7,8)22-15(20)12(3)4/h1,3,9-10H2,2,4-8H3
InChIKeyLKHOMSYIMUZQBQ-UHFFFAOYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943
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
[2,4-dimethyl-4-(trimethyl-λ4-sulfanyl)pentan-2-yl] 2-methylprop-2-enoate
CID 167089242
2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
CID 88579591
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
(5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl) 2-methylprop-2-enoate
CID 147136545
(2-methyl-1-phosphorosooxypropan-2-yl) 2-methylprop-2-enoate
CID 150505910
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
2,5-dimethyl-5-(2-methylprop-2-enoyloxy)hex-2-enoic acid
CID 175238200
1,1,2-tribromoethyl 2-methylprop-2-enoate
CID 87486491

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate (CID 139852007) is [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(=O)CC(C)(C)OC(=O)C(=C)C.
What is the InChIKey of [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate?
The InChIKey is LKHOMSYIMUZQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-11(2)14(19)21-16(5,6)9-13(18)10-17(7,8)22-15(20)12(3)4/h1,3,9-10H2,2,4-8H3.
What are the key properties of [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate?
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139852007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).