2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate

C12H20O4 — CID 131979241

IUPAC2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC)COC(C)=O
InChIInChI=1S/C12H20O4/c1-5-6-11(7-15-10(4)13)8-16-12(14)9(2)3/h11H,2,5-8H2,1,3-4H3
InChIKeyONRXUECAQSVDGD-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds7

About 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate

2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate (PubChem CID 131979241) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
PubChem CID131979241
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCC)COC(C)=O
InChIInChI=1S/C12H20O4/c1-5-6-11(7-15-10(4)13)8-16-12(14)9(2)3/h11H,2,5-8H2,1,3-4H3
InChIKeyONRXUECAQSVDGD-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
2-propylundecyl acetate
CID 170849319
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 175563411
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480

Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate?
The IUPAC name of 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate (CID 131979241) is 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCC)COC(C)=O.
What is the InChIKey of 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate?
The InChIKey is ONRXUECAQSVDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-11(7-15-10(4)13)8-16-12(14)9(2)3/h11H,2,5-8H2,1,3-4H3.
What are the key properties of 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate?
2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 131979241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).