(12E)-1,6-dioxacycloheptadec-12-en-7-one

C15H26O3 — CID 70037040

IUPAC(12E)-1,6-dioxacycloheptadec-12-en-7-one
SMILESO=C1CCCC/C=C/CCCCOCCCCO1
InChIInChI=1S/C15H26O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-2H,3-14H2/b2-1+
InChIKeyBMNMOZJSDLGNBJ-OWOJBTEDSA-N
MW254.37 g/mol
LogP3.63
Rot. Bonds

About (12E)-1,6-dioxacycloheptadec-12-en-7-one

(12E)-1,6-dioxacycloheptadec-12-en-7-one (PubChem CID 70037040) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (12E)-1,6-dioxacycloheptadec-12-en-7-one.

Molecular Properties

Compound Name(12E)-1,6-dioxacycloheptadec-12-en-7-one
PubChem CID70037040
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(12E)-1,6-dioxacycloheptadec-12-en-7-one
SMILESO=C1CCCC/C=C/CCCCOCCCCO1
InChIInChI=1S/C15H26O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-2H,3-14H2/b2-1+
InChIKeyBMNMOZJSDLGNBJ-OWOJBTEDSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (12E)-1,6-dioxacycloheptadec-12-en-7-one?
The IUPAC name of (12E)-1,6-dioxacycloheptadec-12-en-7-one (CID 70037040) is (12E)-1,6-dioxacycloheptadec-12-en-7-one.
What is the SMILES notation for (12E)-1,6-dioxacycloheptadec-12-en-7-one?
The canonical SMILES for (12E)-1,6-dioxacycloheptadec-12-en-7-one is O=C1CCCC/C=C/CCCCOCCCCO1.
What is the InChIKey of (12E)-1,6-dioxacycloheptadec-12-en-7-one?
The InChIKey is BMNMOZJSDLGNBJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H26O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-2H,3-14H2/b2-1+.
What are the key properties of (12E)-1,6-dioxacycloheptadec-12-en-7-one?
(12E)-1,6-dioxacycloheptadec-12-en-7-one has a molecular weight of 254.37 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-1,6-dioxacycloheptadec-12-en-7-one is sourced from PubChem (CID 70037040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).