methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate

C15H18O4 — CID 163008287

IUPACmethyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(O)c(CC=C(C)CO)c1
InChIInChI=1S/C15H18O4/c1-11(10-16)3-6-13-9-12(4-7-14(13)17)5-8-15(18)19-2/h3-5,7-9,16-17H,6,10H2,1-2H3
InChIKeyOYJOYSKCSSWMJZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.06
Rot. Bonds5

About methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate

methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate (PubChem CID 163008287) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
PubChem CID163008287
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(O)c(CC=C(C)CO)c1
InChIInChI=1S/C15H18O4/c1-11(10-16)3-6-13-9-12(4-7-14(13)17)5-8-15(18)19-2/h3-5,7-9,16-17H,6,10H2,1-2H3
InChIKeyOYJOYSKCSSWMJZ-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate
CID 70452071
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 131839381
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332544
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate (CID 163008287) is methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(O)c(CC=C(C)CO)c1.
What is the InChIKey of methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate?
The InChIKey is OYJOYSKCSSWMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(10-16)3-6-13-9-12(4-7-14(13)17)5-8-15(18)19-2/h3-5,7-9,16-17H,6,10H2,1-2H3.
What are the key properties of methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate?
methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 163008287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).