didodecyl 2-methylidenebutanedioate

C29H54O4 — CID 23290769

IUPACdidodecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-4-6-8-10-12-14-16-18-20-22-24-32-28(30)26-27(3)29(31)33-25-23-21-19-17-15-13-11-9-7-5-2/h3-26H2,1-2H3
InChIKeyDLBIZQBMDGOEFK-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.86
Rot. Bonds25

About didodecyl 2-methylidenebutanedioate

didodecyl 2-methylidenebutanedioate (PubChem CID 23290769) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is didodecyl 2-methylidenebutanedioate.

Molecular Properties

Compound Namedidodecyl 2-methylidenebutanedioate
PubChem CID23290769
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Namedidodecyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-4-6-8-10-12-14-16-18-20-22-24-32-28(30)26-27(3)29(31)33-25-23-21-19-17-15-13-11-9-7-5-2/h3-26H2,1-2H3
InChIKeyDLBIZQBMDGOEFK-UHFFFAOYSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.86
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 didodecyl 2-methylidenebutanedioate?
The IUPAC name of didodecyl 2-methylidenebutanedioate (CID 23290769) is didodecyl 2-methylidenebutanedioate.
What is the SMILES notation for didodecyl 2-methylidenebutanedioate?
The canonical SMILES for didodecyl 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-methylidenebutanedioate?
The InChIKey is DLBIZQBMDGOEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-4-6-8-10-12-14-16-18-20-22-24-32-28(30)26-27(3)29(31)33-25-23-21-19-17-15-13-11-9-7-5-2/h3-26H2,1-2H3.
What are the key properties of didodecyl 2-methylidenebutanedioate?
didodecyl 2-methylidenebutanedioate has a molecular weight of 466.75 g/mol, XLogP of 8.86, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-methylidenebutanedioate is sourced from PubChem (CID 23290769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).