methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate

C19H26O4 — CID 73025982

IUPACmethyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
SMILESCOC(=O)CC12CC(C=CC1=O)OC2C=C(C)CCC=C(C)C
InChIInChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3
InChIKeyMOGLHHCTNHEXAL-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate

methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate (PubChem CID 73025982) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
PubChem CID73025982
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate
SMILESCOC(=O)CC12CC(C=CC1=O)OC2C=C(C)CCC=C(C)C
InChIInChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3
InChIKeyMOGLHHCTNHEXAL-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate 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

methyl 2-[(1R,4S,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methoxy-2-oxo-6-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 162932988
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-hydroxyacetate
CID 118579640
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate
CID 72694580
[(1R,9S)-1-(2,6-dimethylhepta-1,5-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] cyclopentanecarboxylate
CID 123918224
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 3,5-dichlorobenzoate
CID 11648604
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
CID 72695693
2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetic acid
CID 91517584
[(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 11552004
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
dimethyl (4R,5R)-2-(2,6-dimethylhepta-1,5-dienyl)-1,3-dioxolane-4,5-dicarboxylate
CID 139918117
methyl 5-methylhex-4-enoate
CID 10909672
N-[1-(2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
CID 73033506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate (CID 73025982) is methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate is COC(=O)CC12CC(C=CC1=O)OC2C=C(C)CCC=C(C)C.
What is the InChIKey of methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
The InChIKey is MOGLHHCTNHEXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3.
What are the key properties of methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate?
methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate has a molecular weight of 318.41 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2,6-dimethylhepta-1,5-dienyl)-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetate is sourced from PubChem (CID 73025982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).