methyl (E)-5,11-dihydroxydodec-2-enoate

C13H24O4 — CID 156581607

IUPACmethyl (E)-5,11-dihydroxydodec-2-enoate
SMILESCOC(=O)/C=C/CC(O)CCCCCC(C)O
InChIInChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyYMVOPCVZPBIGSM-UXBLZVDNSA-N
MW244.33 g/mol
LogP1.80
Rot. Bonds9

About methyl (E)-5,11-dihydroxydodec-2-enoate

methyl (E)-5,11-dihydroxydodec-2-enoate (PubChem CID 156581607) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (E)-5,11-dihydroxydodec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5,11-dihydroxydodec-2-enoate
PubChem CID156581607
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl (E)-5,11-dihydroxydodec-2-enoate
SMILESCOC(=O)/C=C/CC(O)CCCCCC(C)O
InChIInChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyYMVOPCVZPBIGSM-UXBLZVDNSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5,11-dihydroxydodec-2-enoate?
The IUPAC name of methyl (E)-5,11-dihydroxydodec-2-enoate (CID 156581607) is methyl (E)-5,11-dihydroxydodec-2-enoate.
What is the SMILES notation for methyl (E)-5,11-dihydroxydodec-2-enoate?
The canonical SMILES for methyl (E)-5,11-dihydroxydodec-2-enoate is COC(=O)/C=C/CC(O)CCCCCC(C)O.
What is the InChIKey of methyl (E)-5,11-dihydroxydodec-2-enoate?
The InChIKey is YMVOPCVZPBIGSM-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-5,11-dihydroxydodec-2-enoate?
methyl (E)-5,11-dihydroxydodec-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,11-dihydroxydodec-2-enoate is sourced from PubChem (CID 156581607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).