(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate

C17H30O5 — CID 141217085

IUPAC(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)C(OCCCCCCCC)C(C)=O
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-21-16(14(4)18)15(19)12-22-17(20)13(2)3/h15-16,19H,2,5-12H2,1,3-4H3
InChIKeyLZEYIYXANVZQJU-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.80
Rot. Bonds13

About (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate

(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate (PubChem CID 141217085) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate
PubChem CID141217085
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)C(OCCCCCCCC)C(C)=O
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-21-16(14(4)18)15(19)12-22-17(20)13(2)3/h15-16,19H,2,5-12H2,1,3-4H3
InChIKeyLZEYIYXANVZQJU-UHFFFAOYSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-4,5-dihydroxypentan-2-one
CID 175582035
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate?
The IUPAC name of (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate (CID 141217085) is (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)C(OCCCCCCCC)C(C)=O.
What is the InChIKey of (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate?
The InChIKey is LZEYIYXANVZQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-6-7-8-9-10-11-21-16(14(4)18)15(19)12-22-17(20)13(2)3/h15-16,19H,2,5-12H2,1,3-4H3.
What are the key properties of (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate?
(2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate has a molecular weight of 314.42 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octoxy-4-oxopentyl) 2-methylprop-2-enoate is sourced from PubChem (CID 141217085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).