dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate

C18H24O4 — CID 70365939

IUPACdimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1C=C2C=C(C)CCC2C(C)(C)C1
InChIInChI=1S/C18H24O4/c1-11-6-7-14-12(8-11)9-13(10-18(14,2)3)15(16(19)21-4)17(20)22-5/h8-9,14H,6-7,10H2,1-5H3
InChIKeyUXFKBPYCKDQLOB-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.34
Rot. Bonds2

About dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate

dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate (PubChem CID 70365939) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate
PubChem CID70365939
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1C=C2C=C(C)CCC2C(C)(C)C1
InChIInChI=1S/C18H24O4/c1-11-6-7-14-12(8-11)9-13(10-18(14,2)3)15(16(19)21-4)17(20)22-5/h8-9,14H,6-7,10H2,1-5H3
InChIKeyUXFKBPYCKDQLOB-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate (CID 70365939) is dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1C=C2C=C(C)CCC2C(C)(C)C1.
What is the InChIKey of dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate?
The InChIKey is UXFKBPYCKDQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-6-7-14-12(8-11)9-13(10-18(14,2)3)15(16(19)21-4)17(20)22-5/h8-9,14H,6-7,10H2,1-5H3.
What are the key properties of dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate?
dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate has a molecular weight of 304.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4,4,7-trimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene)propanedioate is sourced from PubChem (CID 70365939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).