5,7-diformyloxynonan-3-yl formate

C12H20O6 — CID 118296602

IUPAC5,7-diformyloxynonan-3-yl formate
SMILESCCC(CC(CC(CC)OC=O)OC=O)OC=O
InChIInChI=1S/C12H20O6/c1-3-10(16-7-13)5-12(18-9-15)6-11(4-2)17-8-14/h7-12H,3-6H2,1-2H3
InChIKeyJSWSSFKTOTZVPP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.21
Rot. Bonds12

About 5,7-diformyloxynonan-3-yl formate

5,7-diformyloxynonan-3-yl formate (PubChem CID 118296602) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5,7-diformyloxynonan-3-yl formate.

Molecular Properties

Compound Name5,7-diformyloxynonan-3-yl formate
PubChem CID118296602
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name5,7-diformyloxynonan-3-yl formate
SMILESCCC(CC(CC(CC)OC=O)OC=O)OC=O
InChIInChI=1S/C12H20O6/c1-3-10(16-7-13)5-12(18-9-15)6-11(4-2)17-8-14/h7-12H,3-6H2,1-2H3
InChIKeyJSWSSFKTOTZVPP-UHFFFAOYSA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(Z)-non-7-en-3-yl] formate
CID 87470057
3-methylbutan-2-yl 3-formyloxypentanoate
CID 173323042
[(2R,4R,6R,8R)-4,6,8-trimethyldecan-2-yl] formate
CID 10988024
octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
2,2,6,6-tetramethylheptan-4-yl formate
CID 174760926
4-formyloxypentan-2-yl formate
CID 123880614
1-butan-2-yloxypropan-2-yl formate
CID 139655513
[(2S,3S)-2-chloropentan-3-yl] formate
CID 130737322
(3-acetyloxy-2-formyloxypropyl) acetate
CID 23568328
3-ethenoxypentanal
CID 175294702
1-bromopent-1-yn-3-yl formate
CID 54042490

Frequently Asked Questions

What is the IUPAC name of 5,7-diformyloxynonan-3-yl formate?
The IUPAC name of 5,7-diformyloxynonan-3-yl formate (CID 118296602) is 5,7-diformyloxynonan-3-yl formate.
What is the SMILES notation for 5,7-diformyloxynonan-3-yl formate?
The canonical SMILES for 5,7-diformyloxynonan-3-yl formate is CCC(CC(CC(CC)OC=O)OC=O)OC=O.
What is the InChIKey of 5,7-diformyloxynonan-3-yl formate?
The InChIKey is JSWSSFKTOTZVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-3-10(16-7-13)5-12(18-9-15)6-11(4-2)17-8-14/h7-12H,3-6H2,1-2H3.
What are the key properties of 5,7-diformyloxynonan-3-yl formate?
5,7-diformyloxynonan-3-yl formate has a molecular weight of 260.29 g/mol, XLogP of 1.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diformyloxynonan-3-yl formate is sourced from PubChem (CID 118296602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).