2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate

C17H30O5 — CID 89087354

IUPAC2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(O)CC(=O)OC(C)(CC(C)C)C(C)C
InChIInChI=1S/C17H30O5/c1-11(2)9-17(7,13(5)6)22-15(19)8-14(18)10-21-16(20)12(3)4/h11,13-14,18H,3,8-10H2,1-2,4-7H3
InChIKeyYKZWFRGSDOILBC-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.86
Rot. Bonds9

About 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate

2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 89087354) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID89087354
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCC(O)CC(=O)OC(C)(CC(C)C)C(C)C
InChIInChI=1S/C17H30O5/c1-11(2)9-17(7,13(5)6)22-15(19)8-14(18)10-21-16(20)12(3)4/h11,13-14,18H,3,8-10H2,1-2,4-7H3
InChIKeyYKZWFRGSDOILBC-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
CID 89150629
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
CID 146474080
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
CID 89077221
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate (CID 89087354) is 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCC(O)CC(=O)OC(C)(CC(C)C)C(C)C.
What is the InChIKey of 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is YKZWFRGSDOILBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-11(2)9-17(7,13(5)6)22-15(19)8-14(18)10-21-16(20)12(3)4/h11,13-14,18H,3,8-10H2,1-2,4-7H3.
What are the key properties of 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate?
2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 314.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylhexan-3-yl 3-hydroxy-4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 89087354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).