methyl 3-hydroxy-3,7-dimethyloct-6-enoate

C11H20O3 — CID 20744966

IUPACmethyl 3-hydroxy-3,7-dimethyloct-6-enoate
SMILESCOC(=O)CC(C)(O)CCC=C(C)C
InChIInChI=1S/C11H20O3/c1-9(2)6-5-7-11(3,13)8-10(12)14-4/h6,13H,5,7-8H2,1-4H3
InChIKeyAZYCUHYELMASNW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-hydroxy-3,7-dimethyloct-6-enoate

methyl 3-hydroxy-3,7-dimethyloct-6-enoate (PubChem CID 20744966) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-hydroxy-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3,7-dimethyloct-6-enoate
PubChem CID20744966
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 3-hydroxy-3,7-dimethyloct-6-enoate
SMILESCOC(=O)CC(C)(O)CCC=C(C)C
InChIInChI=1S/C11H20O3/c1-9(2)6-5-7-11(3,13)8-10(12)14-4/h6,13H,5,7-8H2,1-4H3
InChIKeyAZYCUHYELMASNW-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
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 methyl 3-hydroxy-3,7-dimethyloct-6-enoate?
The IUPAC name of methyl 3-hydroxy-3,7-dimethyloct-6-enoate (CID 20744966) is methyl 3-hydroxy-3,7-dimethyloct-6-enoate.
What is the SMILES notation for methyl 3-hydroxy-3,7-dimethyloct-6-enoate?
The canonical SMILES for methyl 3-hydroxy-3,7-dimethyloct-6-enoate is COC(=O)CC(C)(O)CCC=C(C)C.
What is the InChIKey of methyl 3-hydroxy-3,7-dimethyloct-6-enoate?
The InChIKey is AZYCUHYELMASNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(2)6-5-7-11(3,13)8-10(12)14-4/h6,13H,5,7-8H2,1-4H3.
What are the key properties of methyl 3-hydroxy-3,7-dimethyloct-6-enoate?
methyl 3-hydroxy-3,7-dimethyloct-6-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 20744966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).