methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate

C15H18O3 — CID 101254320

IUPACmethyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
SMILESCOC(=O)/C(C)=C/C[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-12(15(17)18-2)8-10-14(16)11-9-13-6-4-3-5-7-13/h3-9,11,14,16H,10H2,1-2H3/b11-9+,12-8+/t14-/m1/s1
InChIKeyXLRQXTASQCWPPW-CDIXQIFUSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds5

About methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate

methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate (PubChem CID 101254320) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
PubChem CID101254320
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
SMILESCOC(=O)/C(C)=C/C[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-12(15(17)18-2)8-10-14(16)11-9-13-6-4-3-5-7-13/h3-9,11,14,16H,10H2,1-2H3/b11-9+,12-8+/t14-/m1/s1
InChIKeyXLRQXTASQCWPPW-CDIXQIFUSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
CID 162860051
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
CID 57349793
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
(2Z,5R,6E)-7-phenylhepta-2,6-diene-1,5-diol
CID 71601870
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate?
The IUPAC name of methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate (CID 101254320) is methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate?
The canonical SMILES for methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate is COC(=O)/C(C)=C/C[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate?
The InChIKey is XLRQXTASQCWPPW-CDIXQIFUSA-N. The full InChI is InChI=1S/C15H18O3/c1-12(15(17)18-2)8-10-14(16)11-9-13-6-4-3-5-7-13/h3-9,11,14,16H,10H2,1-2H3/b11-9+,12-8+/t14-/m1/s1.
What are the key properties of methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate?
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate has a molecular weight of 246.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate is sourced from PubChem (CID 101254320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).