(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid

C11H16O4 — CID 100641572

IUPAC(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid
SMILESC/C(=C\C(=O)O)C/C(C)=C/[C@@H](C)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(5-9(3)11(14)15)4-8(2)6-10(12)13/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/b7-5+,8-6+/t9-/m1/s1
InChIKeyWLVNOJMYBIEIPJ-VTNPWJGKSA-N
MW212.24 g/mol
LogP2.07
Rot. Bonds5

About (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid

(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid (PubChem CID 100641572) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid.

Molecular Properties

Compound Name(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid
PubChem CID100641572
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid
SMILESC/C(=C\C(=O)O)C/C(C)=C/[C@@H](C)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(5-9(3)11(14)15)4-8(2)6-10(12)13/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/b7-5+,8-6+/t9-/m1/s1
InChIKeyWLVNOJMYBIEIPJ-VTNPWJGKSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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CID 103230324
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(E)-3-methylpent-2-enoic acid
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4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
(Z)-3-acetyl-5-methylhex-2-enedioic acid
CID 88891503
(3Z)-2,4-dimethylhexa-3,5-dienoic acid
CID 131488033
(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
CID 158470113
CID 170924185
CID 170924185
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
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3,12-dimethyltridec-2-enoic acid
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3-methyl-4-[methyl(3-methylbutan-2-yl)amino]but-2-enoic acid
CID 77006368

Frequently Asked Questions

What is the IUPAC name of (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid?
The IUPAC name of (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid (CID 100641572) is (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid.
What is the SMILES notation for (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid?
The canonical SMILES for (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid is C/C(=C\C(=O)O)C/C(C)=C/[C@@H](C)C(=O)O.
What is the InChIKey of (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid?
The InChIKey is WLVNOJMYBIEIPJ-VTNPWJGKSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(5-9(3)11(14)15)4-8(2)6-10(12)13/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/b7-5+,8-6+/t9-/m1/s1.
What are the key properties of (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid?
(2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid has a molecular weight of 212.24 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7R)-3,5,7-trimethylocta-2,5-dienedioic acid is sourced from PubChem (CID 100641572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).