ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate

C12H22O3 — CID 10376016

IUPACethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate
SMILES[2H]C([2H])(C(=O)OCC)C(C)(O)CCC=C(C)C
InChIInChI=1S/C12H22O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h7,14H,5-6,8-9H2,1-4H3/i9D2
InChIKeyPHYFKXNWJXRGLZ-KNXIQCGSSA-N
MW216.32 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate

ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate (PubChem CID 10376016) has the molecular formula C12H22O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate
PubChem CID10376016
Molecular FormulaC12H22O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate
SMILES[2H]C([2H])(C(=O)OCC)C(C)(O)CCC=C(C)C
InChIInChI=1S/C12H22O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h7,14H,5-6,8-9H2,1-4H3/i9D2
InChIKeyPHYFKXNWJXRGLZ-KNXIQCGSSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dideuterio-3-hydroxy-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

Related Compounds

ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
ethyl (3E)-5-hydroxy-5,9-dimethyl-2-oxodeca-3,8-dienoate
CID 102338563
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate?
The IUPAC name of ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate (CID 10376016) is ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate.
What is the SMILES notation for ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate?
The canonical SMILES for ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate is [2H]C([2H])(C(=O)OCC)C(C)(O)CCC=C(C)C.
What is the InChIKey of ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate?
The InChIKey is PHYFKXNWJXRGLZ-KNXIQCGSSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h7,14H,5-6,8-9H2,1-4H3/i9D2.
What are the key properties of ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate?
ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate has a molecular weight of 216.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dideuterio-3-hydroxy-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 10376016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).