ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate

C12H22O4 — CID 141468604

IUPACethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate
SMILESCCOC(=O)CC(C)(O)CC/C=C(\C)CO
InChIInChI=1S/C12H22O4/c1-4-16-11(14)8-12(3,15)7-5-6-10(2)9-13/h6,13,15H,4-5,7-9H2,1-3H3/b10-6+
InChIKeyPKWWIVONQWTRHR-UXBLZVDNSA-N
MW230.30 g/mol
LogP1.41
Rot. Bonds7

About ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate

ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate (PubChem CID 141468604) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate
PubChem CID141468604
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate
SMILESCCOC(=O)CC(C)(O)CC/C=C(\C)CO
InChIInChI=1S/C12H22O4/c1-4-16-11(14)8-12(3,15)7-5-6-10(2)9-13/h6,13,15H,4-5,7-9H2,1-3H3/b10-6+
InChIKeyPKWWIVONQWTRHR-UXBLZVDNSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate?
The IUPAC name of ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate (CID 141468604) is ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate.
What is the SMILES notation for ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate?
The canonical SMILES for ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate is CCOC(=O)CC(C)(O)CC/C=C(\C)CO.
What is the InChIKey of ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate?
The InChIKey is PKWWIVONQWTRHR-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-16-11(14)8-12(3,15)7-5-6-10(2)9-13/h6,13,15H,4-5,7-9H2,1-3H3/b10-6+.
What are the key properties of ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate?
ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 141468604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).