dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate

C20H34O4 — CID 90311077

IUPACdibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C(C)C1CCCCC1C
InChIInChI=1S/C20H34O4/c1-5-7-13-23-19(21)18(20(22)24-14-8-6-2)16(4)17-12-10-9-11-15(17)3/h15,17H,5-14H2,1-4H3
InChIKeyAWTWVSKTSLBGGN-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.82
Rot. Bonds9

About dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate

dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate (PubChem CID 90311077) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
PubChem CID90311077
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namedibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C(C)C1CCCCC1C
InChIInChI=1S/C20H34O4/c1-5-7-13-23-19(21)18(20(22)24-14-8-6-2)16(4)17-12-10-9-11-15(17)3/h15,17H,5-14H2,1-4H3
InChIKeyAWTWVSKTSLBGGN-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The IUPAC name of dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate (CID 90311077) is dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate.
What is the SMILES notation for dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The canonical SMILES for dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate is CCCCOC(=O)C(C(=O)OCCCC)=C(C)C1CCCCC1C.
What is the InChIKey of dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The InChIKey is AWTWVSKTSLBGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-5-7-13-23-19(21)18(20(22)24-14-8-6-2)16(4)17-12-10-9-11-15(17)3/h15,17H,5-14H2,1-4H3.
What are the key properties of dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate is sourced from PubChem (CID 90311077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).