1,3,7-trioxecan-2-one

C7H12O4 — CID 155605643

IUPAC1,3,7-trioxecan-2-one
SMILESO=C1OCCCOCCCO1
InChIInChI=1S/C7H12O4/c8-7-10-5-1-3-9-4-2-6-11-7/h1-6H2
InChIKeyZRYQAVDPQWSBCZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.95
Rot. Bonds

About 1,3,7-trioxecan-2-one

1,3,7-trioxecan-2-one (PubChem CID 155605643) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1,3,7-trioxecan-2-one.

Molecular Properties

Compound Name1,3,7-trioxecan-2-one
PubChem CID155605643
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1,3,7-trioxecan-2-one
SMILESO=C1OCCCOCCCO1
InChIInChI=1S/C7H12O4/c8-7-10-5-1-3-9-4-2-6-11-7/h1-6H2
InChIKeyZRYQAVDPQWSBCZ-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trioxecan-2-one?
The IUPAC name of 1,3,7-trioxecan-2-one (CID 155605643) is 1,3,7-trioxecan-2-one.
What is the SMILES notation for 1,3,7-trioxecan-2-one?
The canonical SMILES for 1,3,7-trioxecan-2-one is O=C1OCCCOCCCO1.
What is the InChIKey of 1,3,7-trioxecan-2-one?
The InChIKey is ZRYQAVDPQWSBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-7-10-5-1-3-9-4-2-6-11-7/h1-6H2.
What are the key properties of 1,3,7-trioxecan-2-one?
1,3,7-trioxecan-2-one has a molecular weight of 160.17 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trioxecan-2-one is sourced from PubChem (CID 155605643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).