[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate

C20H32O4 — CID 101288321

IUPAC[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1/C=C(/C)C(O)CC2OC2(C)CCCC1(C)C
InChIInChI=1S/C20H32O4/c1-7-13(2)18(22)23-16-11-14(3)15(21)12-17-20(6,24-17)10-8-9-19(16,4)5/h7,11,15-17,21H,8-10,12H2,1-6H3/b13-7+,14-11-
InChIKeyWMFOMQGCFKIPLY-SWTVTYKQSA-N
MW336.47 g/mol
LogP3.93
Rot. Bonds2

About [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate

[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate (PubChem CID 101288321) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate
PubChem CID101288321
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1/C=C(/C)C(O)CC2OC2(C)CCCC1(C)C
InChIInChI=1S/C20H32O4/c1-7-13(2)18(22)23-16-11-14(3)15(21)12-17-20(6,24-17)10-8-9-19(16,4)5/h7,11,15-17,21H,8-10,12H2,1-6H3/b13-7+,14-11-
InChIKeyWMFOMQGCFKIPLY-SWTVTYKQSA-N
XLogP3.93
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2E,4S,6E)-4-hydroxy-3,7,11,11-tetramethylcycloundeca-2,6-dien-1-yl] (E)-2-methylbut-2-enoate
CID 162847758
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
[(1R,2R,4S,6R,8S,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162968636
[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 177467374
[(1S,4R,6R,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 177427143
[(1R,2S,4S,6S,8R,9R,11S)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 163052641
[(3aR,4R,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162907379
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375
[(1R,2S,3S,7R,8S)-1,5,8-trimethyl-13-oxo-12-oxatricyclo[6.3.2.02,7]tridec-5-en-3-yl] (Z)-2-methylbut-2-enoate
CID 162976284

Frequently Asked Questions

What is the IUPAC name of [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate (CID 101288321) is [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1/C=C(/C)C(O)CC2OC2(C)CCCC1(C)C.
What is the InChIKey of [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate?
The InChIKey is WMFOMQGCFKIPLY-SWTVTYKQSA-N. The full InChI is InChI=1S/C20H32O4/c1-7-13(2)18(22)23-16-11-14(3)15(21)12-17-20(6,24-17)10-8-9-19(16,4)5/h7,11,15-17,21H,8-10,12H2,1-6H3/b13-7+,14-11-.
What are the key properties of [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate?
[(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-3-hydroxy-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101288321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).