(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid

C9H16O4 — CID 163050810

IUPAC(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/[C@@H](O)[C@@H](C)[C@H](O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-3-4-7(10)6(2)8(11)5-9(12)13/h3-4,6-8,10-11H,5H2,1-2H3,(H,12,13)/b4-3+/t6-,7-,8-/m1/s1
InChIKeyBURGXDFWYUVAGQ-DBCCTYIESA-N
MW188.22 g/mol
LogP0.40
Rot. Bonds5

About (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid

(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid (PubChem CID 163050810) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid.

Molecular Properties

Compound Name(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid
PubChem CID163050810
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/[C@@H](O)[C@@H](C)[C@H](O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-3-4-7(10)6(2)8(11)5-9(12)13/h3-4,6-8,10-11H,5H2,1-2H3,(H,12,13)/b4-3+/t6-,7-,8-/m1/s1
InChIKeyBURGXDFWYUVAGQ-DBCCTYIESA-N
XLogP0.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.40
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

(3R)-3-hydroxyhex-4-enoic acid
CID 54147030
(5R)-3,5-dihydroxy-2,4-dimethyloct-6-enoic acid
CID 173238489
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
3-methylbutanoic acid
CID 20849036
3,10-dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 156602896
2-prop-1-enylbutanedioic acid;hydrochloride
CID 173011376
[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium
CID 87296299
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]azanide;osmium(1+)
CID 175753932

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid?
The IUPAC name of (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid (CID 163050810) is (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid.
What is the SMILES notation for (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid?
The canonical SMILES for (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid is C/C=C/[C@@H](O)[C@@H](C)[C@H](O)CC(=O)O.
What is the InChIKey of (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid?
The InChIKey is BURGXDFWYUVAGQ-DBCCTYIESA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-7(10)6(2)8(11)5-9(12)13/h3-4,6-8,10-11H,5H2,1-2H3,(H,12,13)/b4-3+/t6-,7-,8-/m1/s1.
What are the key properties of (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid?
(E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,5R)-3,5-dihydroxy-4-methyloct-6-enoic acid is sourced from PubChem (CID 163050810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).