dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate

C36H42O4 — CID 5252441

IUPACdimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=CC(C(C)C)=CC3=C(C)C(c4cc(C)c5cc(C(C)C)ccc(C)c4-5)C1C32
InChIInChI=1S/C36H42O4/c1-18(2)23-12-11-20(5)28-25(16-23)21(6)15-27(28)29-22(7)26-17-24(19(3)4)13-14-36(8)32(26)30(29)31(34(37)39-9)33(36)35(38)40-10/h11-19,29-30,32H,1-10H3
InChIKeyHCSWETFLULBICQ-UHFFFAOYSA-N
MW538.73 g/mol
LogP7.99
Rot. Bonds5

About dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate

dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate (PubChem CID 5252441) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate
PubChem CID5252441
Molecular FormulaC36H42O4
Molecular Weight538.73 g/mol
Exact Mass538.31
IUPAC Namedimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=CC(C(C)C)=CC3=C(C)C(c4cc(C)c5cc(C(C)C)ccc(C)c4-5)C1C32
InChIInChI=1S/C36H42O4/c1-18(2)23-12-11-20(5)28-25(16-23)21(6)15-27(28)29-22(7)26-17-24(19(3)4)13-14-36(8)32(26)30(29)31(34(37)39-9)33(36)35(38)40-10/h11-19,29-30,32H,1-10H3
InChIKeyHCSWETFLULBICQ-UHFFFAOYSA-N
XLogP7.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate (CID 5252441) is dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)C=CC(C(C)C)=CC3=C(C)C(c4cc(C)c5cc(C(C)C)ccc(C)c4-5)C1C32.
What is the InChIKey of dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate?
The InChIKey is HCSWETFLULBICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4/c1-18(2)23-12-11-20(5)28-25(16-23)21(6)15-27(28)29-22(7)26-17-24(19(3)4)13-14-36(8)32(26)30(29)31(34(37)39-9)33(36)35(38)40-10/h11-19,29-30,32H,1-10H3.
What are the key properties of dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate?
dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate has a molecular weight of 538.73 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,6-dimethyl-9-propan-2-yltricyclo[5.4.1.04,12]dodeca-2,6,8,10-tetraene-2,3-dicarboxylate is sourced from PubChem (CID 5252441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).