(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid

C14H22O5 — CID 162990775

IUPAC(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid
SMILESC/C(=C\CC(=O)O)C/C=C/C[C@@H](C)[C@H](O)CC(=O)O
InChIInChI=1S/C14H22O5/c1-10(7-8-13(16)17)5-3-4-6-11(2)12(15)9-14(18)19/h3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,16,17)(H,18,19)/b4-3+,10-7+/t11-,12-/m1/s1
InChIKeyIJESKJBEGUUTIB-MGKSWNFVSA-N
MW270.32 g/mol
LogP2.22
Rot. Bonds9

About (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid

(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid (PubChem CID 162990775) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid.

Molecular Properties

Compound Name(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid
PubChem CID162990775
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid
SMILESC/C(=C\CC(=O)O)C/C=C/C[C@@H](C)[C@H](O)CC(=O)O
InChIInChI=1S/C14H22O5/c1-10(7-8-13(16)17)5-3-4-6-11(2)12(15)9-14(18)19/h3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,16,17)(H,18,19)/b4-3+,10-7+/t11-,12-/m1/s1
InChIKeyIJESKJBEGUUTIB-MGKSWNFVSA-N
XLogP2.22
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.22
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

3,10-dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 156602896
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
(E)-4-methylhex-3-enoic acid
CID 14197237
(Z)-4-methylhex-3-enoic acid
CID 14197236
6-[[(2S)-2-aminopropanoyl]amino]hept-3-enoic acid
CID 88625586
(E)-hex-4-ene-1,2,6-tricarboxylic acid
CID 19864714
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
4,5-dimethylocta-3,5-dienedioic acid
CID 57299437
ethane;(3R,4S)-3-hydroxy-4-methyloctanoic acid
CID 142967684
3-hydroxy-4-methylnonanoic acid
CID 118395332
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879

Frequently Asked Questions

What is the IUPAC name of (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid?
The IUPAC name of (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid (CID 162990775) is (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid.
What is the SMILES notation for (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid?
The canonical SMILES for (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid is C/C(=C\CC(=O)O)C/C=C/C[C@@H](C)[C@H](O)CC(=O)O.
What is the InChIKey of (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid?
The InChIKey is IJESKJBEGUUTIB-MGKSWNFVSA-N. The full InChI is InChI=1S/C14H22O5/c1-10(7-8-13(16)17)5-3-4-6-11(2)12(15)9-14(18)19/h3-4,7,11-12,15H,5-6,8-9H2,1-2H3,(H,16,17)(H,18,19)/b4-3+,10-7+/t11-,12-/m1/s1.
What are the key properties of (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid?
(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid has a molecular weight of 270.32 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid is sourced from PubChem (CID 162990775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).