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

C19H34O4 — CID 91692637

IUPAC4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-16-17(2)3/h2,4-16H2,1,3H3
InChIKeyZUXRATZNZPZQJG-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.96
Rot. Bonds15

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

4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate (PubChem CID 91692637) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate
PubChem CID91692637
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate
SMILESC=C(C)COC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-16-17(2)3/h2,4-16H2,1,3H3
InChIKeyZUXRATZNZPZQJG-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.96
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-(2-methylprop-2-enyl) 1-O-undecyl butanedioate?
The IUPAC name of 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate (CID 91692637) is 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate is C=C(C)COC(=O)CCC(=O)OCCCCCCCCCCC.
What is the InChIKey of 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate?
The InChIKey is ZUXRATZNZPZQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-5-6-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-16-17(2)3/h2,4-16H2,1,3H3.
What are the key properties of 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate?
4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylprop-2-enyl) 1-O-undecyl butanedioate is sourced from PubChem (CID 91692637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).