4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one

C20H30O2 — CID 74028316

IUPAC4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
SMILESCC(C)=CCCC1(C)C2C=C(C)C(=O)CC3OC3(C)CCC21
InChIInChI=1S/C20H30O2/c1-13(2)7-6-9-19(4)15-8-10-20(5)18(22-20)12-17(21)14(3)11-16(15)19/h7,11,15-16,18H,6,8-10,12H2,1-5H3
InChIKeyKZKCIAUBLOUTEW-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.84
Rot. Bonds3

About 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one

4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one (PubChem CID 74028316) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one.

Molecular Properties

Compound Name4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
PubChem CID74028316
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one
SMILESCC(C)=CCCC1(C)C2C=C(C)C(=O)CC3OC3(C)CCC21
InChIInChI=1S/C20H30O2/c1-13(2)7-6-9-19(4)15-8-10-20(5)18(22-20)12-17(21)14(3)11-16(15)19/h7,11,15-16,18H,6,8-10,12H2,1-5H3
InChIKeyKZKCIAUBLOUTEW-UHFFFAOYSA-N
XLogP4.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one with MolForge

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Related Compounds

Madolin A
CID 10561685
Microclavatin
CID 11415826
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
Volvalerenal B
CID 46939891
Leptodienone B
CID 25110933
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
Leptodienone A
CID 25110932
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
(1R,4R,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 14606998

Frequently Asked Questions

What is the IUPAC name of 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one?
The IUPAC name of 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one (CID 74028316) is 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one.
What is the SMILES notation for 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one?
The canonical SMILES for 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one is CC(C)=CCCC1(C)C2C=C(C)C(=O)CC3OC3(C)CCC21.
What is the InChIKey of 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one?
The InChIKey is KZKCIAUBLOUTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)7-6-9-19(4)15-8-10-20(5)18(22-20)12-17(21)14(3)11-16(15)19/h7,11,15-16,18H,6,8-10,12H2,1-5H3.
What are the key properties of 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one?
4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one has a molecular weight of 302.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,12-trimethyl-12-(4-methylpent-3-enyl)-5-oxatricyclo[9.1.0.04,6]dodec-9-en-8-one is sourced from PubChem (CID 74028316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).