6-hydroxy-2,6-dimethyloct-7-enoate

C10H17O3- — CID 59229403

IUPAC6-hydroxy-2,6-dimethyloct-7-enoate
SMILESC=CC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C10H18O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,8,13H,1,5-7H2,2-3H3,(H,11,12)/p-1
InChIKeyKRHSUSNBQYIYPF-UHFFFAOYSA-M
MW185.24 g/mol
LogP0.48
Rot. Bonds6

About 6-hydroxy-2,6-dimethyloct-7-enoate

6-hydroxy-2,6-dimethyloct-7-enoate (PubChem CID 59229403) has the molecular formula C10H17O3- and a molecular weight of 185.24 g/mol. Its IUPAC name is 6-hydroxy-2,6-dimethyloct-7-enoate.

Molecular Properties

Compound Name6-hydroxy-2,6-dimethyloct-7-enoate
PubChem CID59229403
Molecular FormulaC10H17O3-
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name6-hydroxy-2,6-dimethyloct-7-enoate
SMILESC=CC(C)(O)CCCC(C)C(=O)[O-]
InChIInChI=1S/C10H18O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,8,13H,1,5-7H2,2-3H3,(H,11,12)/p-1
InChIKeyKRHSUSNBQYIYPF-UHFFFAOYSA-M
XLogP0.48
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,6-dimethyloct-7-enoate?
The IUPAC name of 6-hydroxy-2,6-dimethyloct-7-enoate (CID 59229403) is 6-hydroxy-2,6-dimethyloct-7-enoate.
What is the SMILES notation for 6-hydroxy-2,6-dimethyloct-7-enoate?
The canonical SMILES for 6-hydroxy-2,6-dimethyloct-7-enoate is C=CC(C)(O)CCCC(C)C(=O)[O-].
What is the InChIKey of 6-hydroxy-2,6-dimethyloct-7-enoate?
The InChIKey is KRHSUSNBQYIYPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,8,13H,1,5-7H2,2-3H3,(H,11,12)/p-1.
What are the key properties of 6-hydroxy-2,6-dimethyloct-7-enoate?
6-hydroxy-2,6-dimethyloct-7-enoate has a molecular weight of 185.24 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,6-dimethyloct-7-enoate is sourced from PubChem (CID 59229403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).