(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione

C25H44O4 — CID 71658007

IUPAC(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione
SMILESO=C1CCCCCCCC/C=C\CCCCCCCCC(=O)OCCCCCO1
InChIInChI=1S/C25H44O4/c26-24-20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-21-25(27)29-23-19-15-18-22-28-24/h1-2H,3-23H2/b2-1-
InChIKeyOTVQKEABASTROT-UPHRSURJSA-N
MW408.62 g/mol
LogP7.05
Rot. Bonds

About (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione

(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione (PubChem CID 71658007) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione.

Molecular Properties

Compound Name(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione
PubChem CID71658007
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione
SMILESO=C1CCCCCCCC/C=C\CCCCCCCCC(=O)OCCCCCO1
InChIInChI=1S/C25H44O4/c26-24-20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-21-25(27)29-23-19-15-18-22-28-24/h1-2H,3-23H2/b2-1-
InChIKeyOTVQKEABASTROT-UPHRSURJSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione?
The IUPAC name of (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione (CID 71658007) is (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione.
What is the SMILES notation for (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione?
The canonical SMILES for (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione is O=C1CCCCCCCC/C=C\CCCCCCCCC(=O)OCCCCCO1.
What is the InChIKey of (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione?
The InChIKey is OTVQKEABASTROT-UPHRSURJSA-N. The full InChI is InChI=1S/C25H44O4/c26-24-20-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-21-25(27)29-23-19-15-18-22-28-24/h1-2H,3-23H2/b2-1-.
What are the key properties of (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione?
(17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione has a molecular weight of 408.62 g/mol, XLogP of 7.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-1,7-dioxacycloheptacos-17-ene-8,27-dione is sourced from PubChem (CID 71658007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).