dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate

C19H30O4 — CID 24938928

IUPACdimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate
SMILESCOC(=O)C(=CC(C)CCC1=C(C)CCCC1(C)C)C(=O)OC
InChIInChI=1S/C19H30O4/c1-13(12-15(17(20)22-5)18(21)23-6)9-10-16-14(2)8-7-11-19(16,3)4/h12-13H,7-11H2,1-6H3
InChIKeyXMGQHEJRDAUXIN-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.20
Rot. Bonds6

About dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate

dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate (PubChem CID 24938928) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate
PubChem CID24938928
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namedimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate
SMILESCOC(=O)C(=CC(C)CCC1=C(C)CCCC1(C)C)C(=O)OC
InChIInChI=1S/C19H30O4/c1-13(12-15(17(20)22-5)18(21)23-6)9-10-16-14(2)8-7-11-19(16,3)4/h12-13H,7-11H2,1-6H3
InChIKeyXMGQHEJRDAUXIN-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
The IUPAC name of dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate (CID 24938928) is dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
The canonical SMILES for dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate is COC(=O)C(=CC(C)CCC1=C(C)CCCC1(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
The InChIKey is XMGQHEJRDAUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-13(12-15(17(20)22-5)18(21)23-6)9-10-16-14(2)8-7-11-19(16,3)4/h12-13H,7-11H2,1-6H3.
What are the key properties of dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate?
dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioate is sourced from PubChem (CID 24938928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).