(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid

C11H20O4 — CID 170989184

IUPAC(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid
SMILESC/C(=C\C[C@@H](C)O)[C@@H](O)C(C)(C)C(=O)O
InChIInChI=1S/C11H20O4/c1-7(5-6-8(2)12)9(13)11(3,4)10(14)15/h5,8-9,12-13H,6H2,1-4H3,(H,14,15)/b7-5+/t8-,9-/m1/s1
InChIKeyLFXKMEQGPKWJDE-LKJMDQPVSA-N
MW216.28 g/mol
LogP1.18
Rot. Bonds5

About (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid

(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid (PubChem CID 170989184) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid.

Molecular Properties

Compound Name(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid
PubChem CID170989184
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid
SMILESC/C(=C\C[C@@H](C)O)[C@@H](O)C(C)(C)C(=O)O
InChIInChI=1S/C11H20O4/c1-7(5-6-8(2)12)9(13)11(3,4)10(14)15/h5,8-9,12-13H,6H2,1-4H3,(H,14,15)/b7-5+/t8-,9-/m1/s1
InChIKeyLFXKMEQGPKWJDE-LKJMDQPVSA-N
XLogP1.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid?
The IUPAC name of (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid (CID 170989184) is (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid.
What is the SMILES notation for (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid?
The canonical SMILES for (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid is C/C(=C\C[C@@H](C)O)[C@@H](O)C(C)(C)C(=O)O.
What is the InChIKey of (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid?
The InChIKey is LFXKMEQGPKWJDE-LKJMDQPVSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(5-6-8(2)12)9(13)11(3,4)10(14)15/h5,8-9,12-13H,6H2,1-4H3,(H,14,15)/b7-5+/t8-,9-/m1/s1.
What are the key properties of (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid?
(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid is sourced from PubChem (CID 170989184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).