(E)-3-hydroxy-4-methyloct-6-enoic acid

C9H16O3 — CID 87602853

IUPAC(E)-3-hydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/CC(C)C(O)CC(=O)O
InChIInChI=1S/C9H16O3/c1-3-4-5-7(2)8(10)6-9(11)12/h3-4,7-8,10H,5-6H2,1-2H3,(H,11,12)/b4-3+
InChIKeyOIWBNPQIVAYPJS-ONEGZZNKSA-N
MW172.22 g/mol
LogP1.42
Rot. Bonds5

About (E)-3-hydroxy-4-methyloct-6-enoic acid

(E)-3-hydroxy-4-methyloct-6-enoic acid (PubChem CID 87602853) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-3-hydroxy-4-methyloct-6-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-4-methyloct-6-enoic acid
PubChem CID87602853
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-3-hydroxy-4-methyloct-6-enoic acid
SMILESC/C=C/CC(C)C(O)CC(=O)O
InChIInChI=1S/C9H16O3/c1-3-4-5-7(2)8(10)6-9(11)12/h3-4,7-8,10H,5-6H2,1-2H3,(H,11,12)/b4-3+
InChIKeyOIWBNPQIVAYPJS-ONEGZZNKSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131
(3E,6E,9R,10R)-10-hydroxy-4,9-dimethyldodeca-3,6-dienedioic acid
CID 162990775
(E,2R,3R)-1-amino-3-methylhept-5-en-2-ol
CID 163757336
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
ethane;(E)-N,3,4-trimethyloct-6-enamide
CID 144600492
(3S,5R)-3-(aminomethyl)-5-methylnon-7-enoic acid
CID 57074831
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
4-methyloct-6-en-2-one
CID 54170853
(E,5S,6R)-6-methyldec-8-en-5-ol
CID 88893107

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-4-methyloct-6-enoic acid?
The IUPAC name of (E)-3-hydroxy-4-methyloct-6-enoic acid (CID 87602853) is (E)-3-hydroxy-4-methyloct-6-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-4-methyloct-6-enoic acid?
The canonical SMILES for (E)-3-hydroxy-4-methyloct-6-enoic acid is C/C=C/CC(C)C(O)CC(=O)O.
What is the InChIKey of (E)-3-hydroxy-4-methyloct-6-enoic acid?
The InChIKey is OIWBNPQIVAYPJS-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-7(2)8(10)6-9(11)12/h3-4,7-8,10H,5-6H2,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-hydroxy-4-methyloct-6-enoic acid?
(E)-3-hydroxy-4-methyloct-6-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-4-methyloct-6-enoic acid is sourced from PubChem (CID 87602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).