1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate

C24H40O4 — CID 54493682

IUPAC1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate
SMILESC=CC(C)(CCC=C(C)CCC=C(C)C)OC(=O)C(C(=O)OCC)C(C)CC
InChIInChI=1S/C24H40O4/c1-9-20(7)21(22(25)27-11-3)23(26)28-24(8,10-2)17-13-16-19(6)15-12-14-18(4)5/h10,14,16,20-21H,2,9,11-13,15,17H2,1,3-8H3
InChIKeyXXOIVCSZMUAZFK-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.17
Rot. Bonds13

About 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate

1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate (PubChem CID 54493682) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate
PubChem CID54493682
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate
SMILESC=CC(C)(CCC=C(C)CCC=C(C)C)OC(=O)C(C(=O)OCC)C(C)CC
InChIInChI=1S/C24H40O4/c1-9-20(7)21(22(25)27-11-3)23(26)28-24(8,10-2)17-13-16-19(6)15-12-14-18(4)5/h10,14,16,20-21H,2,9,11-13,15,17H2,1,3-8H3
InChIKeyXXOIVCSZMUAZFK-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate (CID 54493682) is 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate is C=CC(C)(CCC=C(C)CCC=C(C)C)OC(=O)C(C(=O)OCC)C(C)CC.
What is the InChIKey of 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate?
The InChIKey is XXOIVCSZMUAZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-9-20(7)21(22(25)27-11-3)23(26)28-24(8,10-2)17-13-16-19(6)15-12-14-18(4)5/h10,14,16,20-21H,2,9,11-13,15,17H2,1,3-8H3.
What are the key properties of 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate?
1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate has a molecular weight of 392.58 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl) 2-butan-2-ylpropanedioate is sourced from PubChem (CID 54493682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).