1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate

C19H34O4 — CID 91694843

IUPAC1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate
SMILESCC(C)=CCOC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-16(2)13-14-22-18(20)11-9-7-5-6-8-10-12-19(21)23-15-17(3)4/h13,17H,5-12,14-15H2,1-4H3
InChIKeyUMPSXCBTIVYCMB-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds13

About 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate

1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate (PubChem CID 91694843) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate
PubChem CID91694843
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate
SMILESCC(C)=CCOC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-16(2)13-14-22-18(20)11-9-7-5-6-8-10-12-19(21)23-15-17(3)4/h13,17H,5-12,14-15H2,1-4H3
InChIKeyUMPSXCBTIVYCMB-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
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-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate (CID 91694843) is 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate is CC(C)=CCOC(=O)CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate?
The InChIKey is UMPSXCBTIVYCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-16(2)13-14-22-18(20)11-9-7-5-6-8-10-12-19(21)23-15-17(3)4/h13,17H,5-12,14-15H2,1-4H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate?
1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 10-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91694843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).