[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate

C19H30O3 — CID 15043230

IUPAC[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
SMILESCCCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C19H30O3/c1-5-7-17(20)21-14-15(2)8-6-11-19(4)16-9-12-18(3,22-19)13-10-16/h8-9,12,16H,5-7,10-11,13-14H2,1-4H3/b15-8+/t16-,18+,19-/m0/s1
InChIKeyVRSFTZQAXMGNIE-WINNHGFUSA-N
MW306.45 g/mol
LogP4.57
Rot. Bonds7

About [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate (PubChem CID 15043230) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
PubChem CID15043230
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
SMILESCCCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C19H30O3/c1-5-7-17(20)21-14-15(2)8-6-11-19(4)16-9-12-18(3,22-19)13-10-16/h8-9,12,16H,5-7,10-11,13-14H2,1-4H3/b15-8+/t16-,18+,19-/m0/s1
InChIKeyVRSFTZQAXMGNIE-WINNHGFUSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate 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

Dehydromonacolin K
CID 71315317
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
[(1S,4aR,8S,8aR)-5-(2-methoxypropan-2-yl)-3,8-dimethyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
CID 15923267
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] acetate
CID 15043227
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] propanoate
CID 15043228
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] 2-methylpropanoate
CID 15043229
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 15883076
[(E,6R)-6-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-enyl] acetate
CID 163042557
[(1S,7S,8S,8aR)-7-methyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155814059
2,3-Dehydrolovastatin acid sodium salt
CID 25029024
(2R)-2-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
CID 56957484
1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate
CID 139467881

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate?
The IUPAC name of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate (CID 15043230) is [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate.
What is the SMILES notation for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate?
The canonical SMILES for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate is CCCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2.
What is the InChIKey of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate?
The InChIKey is VRSFTZQAXMGNIE-WINNHGFUSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-7-17(20)21-14-15(2)8-6-11-19(4)16-9-12-18(3,22-19)13-10-16/h8-9,12,16H,5-7,10-11,13-14H2,1-4H3/b15-8+/t16-,18+,19-/m0/s1.
What are the key properties of [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate?
[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate has a molecular weight of 306.45 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate is sourced from PubChem (CID 15043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).