(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid

C11H18O4 — CID 10585415

IUPAC(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid
SMILES[2H]/C(=C(\C(=O)O)C([2H])(C)C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/i1D3,3D2,4D2,5D2,6D2,7D,8D
InChIKeyYTUQECDNJQCQAE-UJLZYSFRSA-N
MW227.34 g/mol
LogP2.30
Rot. Bonds8

About (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid

(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid (PubChem CID 10585415) has the molecular formula C11H18O4 and a molecular weight of 227.34 g/mol. Its IUPAC name is (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid.

Molecular Properties

Compound Name(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid
PubChem CID10585415
Molecular FormulaC11H18O4
Molecular Weight227.34 g/mol
Exact Mass227.20
IUPAC Name(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid
SMILES[2H]/C(=C(\C(=O)O)C([2H])(C)C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/i1D3,3D2,4D2,5D2,6D2,7D,8D
InChIKeyYTUQECDNJQCQAE-UJLZYSFRSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
CID 71751283
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecadeuterioheptan-1-one
CID 71317205
CID 131878087
CID 131878087
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoate
CID 131869390
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
CID 131869393
2-amino-4,4,5,5,5-pentadeuteriopentanoic acid
CID 171036198
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-tetrapentacontadeuteriohexacosane
CID 101036681
1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane
CID 524592
sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
CID 172990096
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosadeuteriodecan-1-ol
CID 101266014
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571

Frequently Asked Questions

What is the IUPAC name of (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid?
The IUPAC name of (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid (CID 10585415) is (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid.
What is the SMILES notation for (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid?
The canonical SMILES for (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid is [2H]/C(=C(\C(=O)O)C([2H])(C)C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid?
The InChIKey is YTUQECDNJQCQAE-UJLZYSFRSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/i1D3,3D2,4D2,5D2,6D2,7D,8D.
What are the key properties of (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid?
(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid has a molecular weight of 227.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid is sourced from PubChem (CID 10585415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).