(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate

C12H18O5 — CID 22041923

IUPAC(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)(OC(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-6-7-12(9(4)13,16-10(5)14)17-11(15)8(2)3/h2,6-7H2,1,3-5H3
InChIKeyYIYJXKSLJCYFKH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.75
Rot. Bonds6

About (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate

(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate (PubChem CID 22041923) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
PubChem CID22041923
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)(OC(C)=O)C(C)=O
InChIInChI=1S/C12H18O5/c1-6-7-12(9(4)13,16-10(5)14)17-11(15)8(2)3/h2,6-7H2,1,3-5H3
InChIKeyYIYJXKSLJCYFKH-UHFFFAOYSA-N
XLogP1.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
[1,1,1,2-tetrafluoro-4-methyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 90253905
[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 142740375
4-methylheptan-4-yl acetate
CID 58165665
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
(2R)-2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
CID 97052188
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate (CID 22041923) is (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)(OC(C)=O)C(C)=O.
What is the InChIKey of (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate?
The InChIKey is YIYJXKSLJCYFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-7-12(9(4)13,16-10(5)14)17-11(15)8(2)3/h2,6-7H2,1,3-5H3.
What are the key properties of (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate?
(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 22041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).