methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate

C19H28O4 — CID 91582571

IUPACmethyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)CC1(CC=C(C)CCC=C(C)C)CC(O)C=CC1=O
InChIInChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)10-11-19(13-18(22)23-4)12-16(20)8-9-17(19)21/h6,8-10,16,20H,5,7,11-13H2,1-4H3
InChIKeyCINJCVNAAJMZBQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.51
Rot. Bonds7

About methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate

methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate (PubChem CID 91582571) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate
PubChem CID91582571
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)CC1(CC=C(C)CCC=C(C)C)CC(O)C=CC1=O
InChIInChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)10-11-19(13-18(22)23-4)12-16(20)8-9-17(19)21/h6,8-10,16,20H,5,7,11-13H2,1-4H3
InChIKeyCINJCVNAAJMZBQ-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate with MolForge

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Related Compounds

Miliusol
CID 11956143
(+)-Miliusane Xviii
CID 44406789
5-J2-IsoP
CID 52921968
(+)-Miliusane Ix
CID 11552004
(+)-Miliusane Xvii
CID 11581316
[(1R,5R,9S)-1-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 11667673
(+)-Miliusane X/Xi
CID 44406805
5-A2-IsoP
CID 131840050
methyl (2R)-2-[(1R,5S)-5-acetyloxy-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]-2-hydroxyacetate
CID 155534923
[(1R,5R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 155539718
(+)-Miliusane Xx
CID 44406793
methyl 2-[(1S,5S)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate
CID 101683229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate (CID 91582571) is methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate is COC(=O)CC1(CC=C(C)CCC=C(C)C)CC(O)C=CC1=O.
What is the InChIKey of methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate?
The InChIKey is CINJCVNAAJMZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)10-11-19(13-18(22)23-4)12-16(20)8-9-17(19)21/h6,8-10,16,20H,5,7,11-13H2,1-4H3.
What are the key properties of methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate?
methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 320.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 91582571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).