[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate

C17H28O6 — CID 91584532

IUPAC[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate
SMILESC=C(C)C(=O)O[C@@H](COC(=O)C(C)=CCCCCC)[C@H](O)CO
InChIInChI=1S/C17H28O6/c1-5-6-7-8-9-13(4)17(21)22-11-15(14(19)10-18)23-16(20)12(2)3/h9,14-15,18-19H,2,5-8,10-11H2,1,3-4H3/t14-,15+/m1/s1
InChIKeyULFCDRSGSORIMP-CABCVRRESA-N
MW328.41 g/mol
LogP1.90
Rot. Bonds11

About [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate

[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate (PubChem CID 91584532) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate.

Molecular Properties

Compound Name[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate
PubChem CID91584532
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate
SMILESC=C(C)C(=O)O[C@@H](COC(=O)C(C)=CCCCCC)[C@H](O)CO
InChIInChI=1S/C17H28O6/c1-5-6-7-8-9-13(4)17(21)22-11-15(14(19)10-18)23-16(20)12(2)3/h9,14-15,18-19H,2,5-8,10-11H2,1,3-4H3/t14-,15+/m1/s1
InChIKeyULFCDRSGSORIMP-CABCVRRESA-N
XLogP1.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
2-hydroxypropyl 2-methylpentadec-2-enoate
CID 57297679
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
icosyl 2-methyltricos-2-enoate
CID 90881383
heptyl 2-methylhexadec-2-enoate
CID 174820936
heptyl 2-methylundec-2-enoate
CID 174231744
nonyl 2-methylnon-2-enoate
CID 175301846
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
methyl 2-methyloct-2-enoate
CID 71403822

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate?
The IUPAC name of [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate (CID 91584532) is [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate.
What is the SMILES notation for [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate?
The canonical SMILES for [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate is C=C(C)C(=O)O[C@@H](COC(=O)C(C)=CCCCCC)[C@H](O)CO.
What is the InChIKey of [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate?
The InChIKey is ULFCDRSGSORIMP-CABCVRRESA-N. The full InChI is InChI=1S/C17H28O6/c1-5-6-7-8-9-13(4)17(21)22-11-15(14(19)10-18)23-16(20)12(2)3/h9,14-15,18-19H,2,5-8,10-11H2,1,3-4H3/t14-,15+/m1/s1.
What are the key properties of [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate?
[(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3,4-dihydroxy-2-(2-methylprop-2-enoyloxy)butyl] 2-methyloct-2-enoate is sourced from PubChem (CID 91584532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).