(6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate

C12H18O4 — CID 154311623

IUPAC(6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate
SMILESCC(C)C(C#CC(OC=O)C(C)C)OC=O
InChIInChI=1S/C12H18O4/c1-9(2)11(15-7-13)5-6-12(10(3)4)16-8-14/h7-12H,1-4H3
InChIKeyWPFWZPPIGOLDLE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.38
Rot. Bonds6

About (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate

(6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate (PubChem CID 154311623) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate.

Molecular Properties

Compound Name(6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate
PubChem CID154311623
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate
SMILESCC(C)C(C#CC(OC=O)C(C)C)OC=O
InChIInChI=1S/C12H18O4/c1-9(2)11(15-7-13)5-6-12(10(3)4)16-8-14/h7-12H,1-4H3
InChIKeyWPFWZPPIGOLDLE-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate?
The IUPAC name of (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate (CID 154311623) is (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate.
What is the SMILES notation for (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate?
The canonical SMILES for (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate is CC(C)C(C#CC(OC=O)C(C)C)OC=O.
What is the InChIKey of (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate?
The InChIKey is WPFWZPPIGOLDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(2)11(15-7-13)5-6-12(10(3)4)16-8-14/h7-12H,1-4H3.
What are the key properties of (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate?
(6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate has a molecular weight of 226.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyloxy-2,7-dimethyloct-4-yn-3-yl) formate is sourced from PubChem (CID 154311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).