2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid

C11H12O5 — CID 90861324

IUPAC2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
SMILES[2H]Oc1c(OC)cc(C([2H])=C([2H])C(=O)O)c([2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/i1D3,3D,4D,5D/hD
InChIKeyPCMORTLOPMLEFB-CDTDNGRMSA-N
MW231.25 g/mol
LogP1.51
Rot. Bonds6

About 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid

2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid (PubChem CID 90861324) has the molecular formula C11H12O5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
PubChem CID90861324
Molecular FormulaC11H12O5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
SMILES[2H]Oc1c(OC)cc(C([2H])=C([2H])C(=O)O)c([2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/i1D3,3D,4D,5D/hD
InChIKeyPCMORTLOPMLEFB-CDTDNGRMSA-N
XLogP1.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,6,7-tetradeuterio-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one
CID 173073323
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 71316749
2-hydroxy-3-methoxy-5-[(E)-prop-1-enyl]benzoic acid
CID 84819506
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-3-amino-5-(4-hydroxy-3,5-dimethoxyphenyl)pent-4-enamide
CID 170875955
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843

Frequently Asked Questions

What is the IUPAC name of 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid (CID 90861324) is 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid is [2H]Oc1c(OC)cc(C([2H])=C([2H])C(=O)O)c([2H])c1OC([2H])([2H])[2H].
What is the InChIKey of 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
The InChIKey is PCMORTLOPMLEFB-CDTDNGRMSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/i1D3,3D,4D,5D/hD.
What are the key properties of 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid?
2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuterio-3-[2-deuterio-4-deuteriooxy-5-methoxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 90861324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).