4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate

C20H36O4 — CID 91694470

IUPAC4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-16-23-19(21)13-14-20(22)24-17-15-18(2)3/h2,4-17H2,1,3H3
InChIKeyIAKJMTPECCOELQ-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds16

About 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate

4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate (PubChem CID 91694470) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate
PubChem CID91694470
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-16-23-19(21)13-14-20(22)24-17-15-18(2)3/h2,4-17H2,1,3H3
InChIKeyIAKJMTPECCOELQ-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 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate?
The IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate (CID 91694470) is 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate is C=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCCC.
What is the InChIKey of 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate?
The InChIKey is IAKJMTPECCOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-16-23-19(21)13-14-20(22)24-17-15-18(2)3/h2,4-17H2,1,3H3.
What are the key properties of 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate?
4-O-(3-methylbut-3-enyl) 1-O-undecyl 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 4-O-(3-methylbut-3-enyl) 1-O-undecyl butanedioate is sourced from PubChem (CID 91694470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).