dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate

C21H30O5 — CID 59210595

IUPACdimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate
SMILESCOC(=O)CCCCC(/C=C/c1ccccc1O)CCCCC(=O)OC
InChIInChI=1S/C21H30O5/c1-25-20(23)13-7-3-9-17(10-4-8-14-21(24)26-2)15-16-18-11-5-6-12-19(18)22/h5-6,11-12,15-17,22H,3-4,7-10,13-14H2,1-2H3/b16-15+
InChIKeyGNWKULVKNKVLJO-FOCLMDBBSA-N
MW362.47 g/mol
LogP4.49
Rot. Bonds12

About dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate

dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate (PubChem CID 59210595) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate.

Molecular Properties

Compound Namedimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate
PubChem CID59210595
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namedimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate
SMILESCOC(=O)CCCCC(/C=C/c1ccccc1O)CCCCC(=O)OC
InChIInChI=1S/C21H30O5/c1-25-20(23)13-7-3-9-17(10-4-8-14-21(24)26-2)15-16-18-11-5-6-12-19(18)22/h5-6,11-12,15-17,22H,3-4,7-10,13-14H2,1-2H3/b16-15+
InChIKeyGNWKULVKNKVLJO-FOCLMDBBSA-N
XLogP4.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[7-ethoxy-2-[2-(2-hydroxyphenyl)ethenyl]-7-oxoheptyl]benzoate
CID 74018138
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl 2-[7-methoxy-7-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]heptyl]benzoate
CID 20764283
methyl (E)-6-hydroxy-8-[2-(5-phenylpentoxy)phenyl]oct-7-enoate
CID 23118876
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl (E)-7-(2-aminophenyl)hept-6-enoate
CID 22010656
methyl 6-benzylundecanoate
CID 58960739
methyl 4-[6-methoxy-6-oxo-2-[(E)-2-[2-(5-phenylpentoxy)phenyl]ethenyl]hexyl]benzoate
CID 20764278

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate?
The IUPAC name of dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate (CID 59210595) is dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate.
What is the SMILES notation for dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate?
The canonical SMILES for dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate is COC(=O)CCCCC(/C=C/c1ccccc1O)CCCCC(=O)OC.
What is the InChIKey of dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate?
The InChIKey is GNWKULVKNKVLJO-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H30O5/c1-25-20(23)13-7-3-9-17(10-4-8-14-21(24)26-2)15-16-18-11-5-6-12-19(18)22/h5-6,11-12,15-17,22H,3-4,7-10,13-14H2,1-2H3/b16-15+.
What are the key properties of dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate?
dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate has a molecular weight of 362.47 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[(E)-2-(2-hydroxyphenyl)ethenyl]undecanedioate is sourced from PubChem (CID 59210595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).