3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione

C29H48O6 — CID 19991266

IUPAC3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione
SMILESCCCCCCCCCC1CC(=O)CC(C2OC(=O)C(CCCCCCCCC)CC2=O)OC1=O
InChIInChI=1S/C29H48O6/c1-3-5-7-9-11-13-15-17-22-19-24(30)21-26(34-28(22)32)27-25(31)20-23(29(33)35-27)18-16-14-12-10-8-6-4-2/h22-23,26-27H,3-21H2,1-2H3
InChIKeyJWPNUCSAFNSVAH-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.66
Rot. Bonds17

About 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione

3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione (PubChem CID 19991266) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione.

Molecular Properties

Compound Name3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione
PubChem CID19991266
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione
SMILESCCCCCCCCCC1CC(=O)CC(C2OC(=O)C(CCCCCCCCC)CC2=O)OC1=O
InChIInChI=1S/C29H48O6/c1-3-5-7-9-11-13-15-17-22-19-24(30)21-26(34-28(22)32)27-25(31)20-23(29(33)35-27)18-16-14-12-10-8-6-4-2/h22-23,26-27H,3-21H2,1-2H3
InChIKeyJWPNUCSAFNSVAH-UHFFFAOYSA-N
XLogP6.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione?
The IUPAC name of 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione (CID 19991266) is 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione.
What is the SMILES notation for 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione?
The canonical SMILES for 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione is CCCCCCCCCC1CC(=O)CC(C2OC(=O)C(CCCCCCCCC)CC2=O)OC1=O.
What is the InChIKey of 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione?
The InChIKey is JWPNUCSAFNSVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/c1-3-5-7-9-11-13-15-17-22-19-24(30)21-26(34-28(22)32)27-25(31)20-23(29(33)35-27)18-16-14-12-10-8-6-4-2/h22-23,26-27H,3-21H2,1-2H3.
What are the key properties of 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione?
3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione has a molecular weight of 492.70 g/mol, XLogP of 6.66, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-7-(5-nonyl-3,6-dioxooxan-2-yl)oxepane-2,5-dione is sourced from PubChem (CID 19991266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).