1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate

C20H36O4 — CID 91692638

IUPAC1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-23-19(21)14-15-20(22)24-17-18(2)3/h2,4-17H2,1,3H3
InChIKeyMSQGHGMDFLKRGS-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds16

About 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate

1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate (PubChem CID 91692638) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate
PubChem CID91692638
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-23-19(21)14-15-20(22)24-17-18(2)3/h2,4-17H2,1,3H3
InChIKeyMSQGHGMDFLKRGS-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate (CID 91692638) is 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate is C=C(C)COC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate?
The InChIKey is MSQGHGMDFLKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-23-19(21)14-15-20(22)24-17-18(2)3/h2,4-17H2,1,3H3.
What are the key properties of 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate?
1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-(2-methylprop-2-enyl) butanedioate is sourced from PubChem (CID 91692638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).