dibutyl 2-cyclohexyl-3-methylidenebutanedioate

C19H32O4 — CID 89106432

IUPACdibutyl 2-cyclohexyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OCCCC)C(C(=O)OCCCC)C1CCCCC1
InChIInChI=1S/C19H32O4/c1-4-6-13-22-18(20)15(3)17(16-11-9-8-10-12-16)19(21)23-14-7-5-2/h16-17H,3-14H2,1-2H3
InChIKeyFXVDDGFDTIUZEH-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.43
Rot. Bonds10

About dibutyl 2-cyclohexyl-3-methylidenebutanedioate

dibutyl 2-cyclohexyl-3-methylidenebutanedioate (PubChem CID 89106432) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is dibutyl 2-cyclohexyl-3-methylidenebutanedioate.

Molecular Properties

Compound Namedibutyl 2-cyclohexyl-3-methylidenebutanedioate
PubChem CID89106432
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namedibutyl 2-cyclohexyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OCCCC)C(C(=O)OCCCC)C1CCCCC1
InChIInChI=1S/C19H32O4/c1-4-6-13-22-18(20)15(3)17(16-11-9-8-10-12-16)19(21)23-14-7-5-2/h16-17H,3-14H2,1-2H3
InChIKeyFXVDDGFDTIUZEH-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-cyclohexyl-3-methylidenebutanedioate?
The IUPAC name of dibutyl 2-cyclohexyl-3-methylidenebutanedioate (CID 89106432) is dibutyl 2-cyclohexyl-3-methylidenebutanedioate.
What is the SMILES notation for dibutyl 2-cyclohexyl-3-methylidenebutanedioate?
The canonical SMILES for dibutyl 2-cyclohexyl-3-methylidenebutanedioate is C=C(C(=O)OCCCC)C(C(=O)OCCCC)C1CCCCC1.
What is the InChIKey of dibutyl 2-cyclohexyl-3-methylidenebutanedioate?
The InChIKey is FXVDDGFDTIUZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-13-22-18(20)15(3)17(16-11-9-8-10-12-16)19(21)23-14-7-5-2/h16-17H,3-14H2,1-2H3.
What are the key properties of dibutyl 2-cyclohexyl-3-methylidenebutanedioate?
dibutyl 2-cyclohexyl-3-methylidenebutanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-cyclohexyl-3-methylidenebutanedioate is sourced from PubChem (CID 89106432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).