(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one

C17H24O2 — CID 173042751

IUPAC(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one
SMILESO=C1OC2CCCCCCCCC/C=C/C=C/C=C12
InChIInChI=1S/C17H24O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(15)19-17/h5,7,9,11,13,16H,1-4,6,8,10,12,14H2/b7-5+,11-9+,15-13?
InChIKeyHVUSLKRYNCDADB-CALUVDOGSA-N
MW260.38 g/mol
LogP4.48
Rot. Bonds

About (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one

(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one (PubChem CID 173042751) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one.

Molecular Properties

Compound Name(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one
PubChem CID173042751
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one
SMILESO=C1OC2CCCCCCCCC/C=C/C=C/C=C12
InChIInChI=1S/C17H24O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(15)19-17/h5,7,9,11,13,16H,1-4,6,8,10,12,14H2/b7-5+,11-9+,15-13?
InChIKeyHVUSLKRYNCDADB-CALUVDOGSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-16-oxabicyclo[13.2.0]heptadec-1-en-17-one
CID 24771963
17-oxabicyclo[14.2.0]octadec-1-en-18-one
CID 91494984
(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene
CID 23305469
cyclododeca-1,3,5-triene
CID 53421619
cyclohenicosa-1,3,5,7,9,11,13-heptaene
CID 90691443
(1E,3Z)-cyclopentadeca-1,3,5-triene
CID 173020556
cycloheptadeca-1,3,5,7-tetraene
CID 91466942
(1E,3E,5Z,7E,9Z,11Z,13E)-cyclopentacosa-1,3,5,7,9,11,13,15-octaene
CID 173020996
(1Z,3Z)-cyclononadeca-1,3,5-triene
CID 173020691
cyclopentadeca-1,3,5,7,9-pentaene
CID 91292222
cycloheptacosa-1,3,5,7,9,11,13,15-octaene
CID 91401488
(1E,3E,5Z,7E)-cyclotrideca-1,3,5,7-tetraene
CID 141118570

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one?
The IUPAC name of (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one (CID 173042751) is (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one.
What is the SMILES notation for (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one?
The canonical SMILES for (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one is O=C1OC2CCCCCCCCC/C=C/C=C/C=C12.
What is the InChIKey of (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one?
The InChIKey is HVUSLKRYNCDADB-CALUVDOGSA-N. The full InChI is InChI=1S/C17H24O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(15)19-17/h5,7,9,11,13,16H,1-4,6,8,10,12,14H2/b7-5+,11-9+,15-13?.
What are the key properties of (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one?
(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one has a molecular weight of 260.38 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one is sourced from PubChem (CID 173042751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).