methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate

C11H18O3 — CID 102376963

IUPACmethyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate
SMILESCOC(=O)[C@@H](O)C(C)=C=CC(C)(C)C
InChIInChI=1S/C11H18O3/c1-8(6-7-11(2,3)4)9(12)10(13)14-5/h7,9,12H,1-5H3/t6?,9-/m0/s1
InChIKeyDIDFJKIZZAXBOA-HSOSERFQSA-N
MW198.26 g/mol
LogP1.67
Rot. Bonds2

About methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate

methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate (PubChem CID 102376963) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate
PubChem CID102376963
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate
SMILESCOC(=O)[C@@H](O)C(C)=C=CC(C)(C)C
InChIInChI=1S/C11H18O3/c1-8(6-7-11(2,3)4)9(12)10(13)14-5/h7,9,12H,1-5H3/t6?,9-/m0/s1
InChIKeyDIDFJKIZZAXBOA-HSOSERFQSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate 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 methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate?
The IUPAC name of methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate (CID 102376963) is methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate is COC(=O)[C@@H](O)C(C)=C=CC(C)(C)C.
What is the InChIKey of methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate?
The InChIKey is DIDFJKIZZAXBOA-HSOSERFQSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(6-7-11(2,3)4)9(12)10(13)14-5/h7,9,12H,1-5H3/t6?,9-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate?
methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate has a molecular weight of 198.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3,6,6-trimethylhepta-3,4-dienoate is sourced from PubChem (CID 102376963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).