6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one

C26H46O4 — CID 90301894

IUPAC6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one
SMILESCCCCCCCCCC1(CCCCCCCC2CCCC(=O)O2)CCCC(=O)O1
InChIInChI=1S/C26H46O4/c1-2-3-4-5-6-9-12-20-26(22-15-19-25(28)30-26)21-13-10-7-8-11-16-23-17-14-18-24(27)29-23/h23H,2-22H2,1H3
InChIKeyJZRBDMBNZZYZQT-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.42
Rot. Bonds16

About 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one

6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one (PubChem CID 90301894) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one.

Molecular Properties

Compound Name6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one
PubChem CID90301894
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one
SMILESCCCCCCCCCC1(CCCCCCCC2CCCC(=O)O2)CCCC(=O)O1
InChIInChI=1S/C26H46O4/c1-2-3-4-5-6-9-12-20-26(22-15-19-25(28)30-26)21-13-10-7-8-11-16-23-17-14-18-24(27)29-23/h23H,2-22H2,1H3
InChIKeyJZRBDMBNZZYZQT-UHFFFAOYSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one?
The IUPAC name of 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one (CID 90301894) is 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one.
What is the SMILES notation for 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one?
The canonical SMILES for 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one is CCCCCCCCCC1(CCCCCCCC2CCCC(=O)O2)CCCC(=O)O1.
What is the InChIKey of 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one?
The InChIKey is JZRBDMBNZZYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-2-3-4-5-6-9-12-20-26(22-15-19-25(28)30-26)21-13-10-7-8-11-16-23-17-14-18-24(27)29-23/h23H,2-22H2,1H3.
What are the key properties of 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one?
6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one has a molecular weight of 422.65 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nonyl-6-[7-(6-oxooxan-2-yl)heptyl]oxan-2-one is sourced from PubChem (CID 90301894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).