methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate

C12H14O5 — CID 101449926

IUPACmethyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate
SMILESCCOc1c(O)cc(/C=C/C(=O)OC)cc1O
InChIInChI=1S/C12H14O5/c1-3-17-12-9(13)6-8(7-10(12)14)4-5-11(15)16-2/h4-7,13-14H,3H2,1-2H3/b5-4+
InChIKeyLTWPBDAINFEYJN-SNAWJCMRSA-N
MW238.24 g/mol
LogP1.68
Rot. Bonds4

About methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate

methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate (PubChem CID 101449926) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate
PubChem CID101449926
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate
SMILESCCOc1c(O)cc(/C=C/C(=O)OC)cc1O
InChIInChI=1S/C12H14O5/c1-3-17-12-9(13)6-8(7-10(12)14)4-5-11(15)16-2/h4-7,13-14H,3H2,1-2H3/b5-4+
InChIKeyLTWPBDAINFEYJN-SNAWJCMRSA-N
XLogP1.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 88844437
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate (CID 101449926) is methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate is CCOc1c(O)cc(/C=C/C(=O)OC)cc1O.
What is the InChIKey of methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate?
The InChIKey is LTWPBDAINFEYJN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-17-12-9(13)6-8(7-10(12)14)4-5-11(15)16-2/h4-7,13-14H,3H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate?
methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 101449926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).