(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene

C12H18O — CID 23305469

IUPAC(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene
SMILESC1=C/CCCCCCCC2O/C2=C/1
InChIInChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2/b7-5+,11-9-
InChIKeyAPOHERQVXMYBFG-STRRHFTISA-N
MW178.28 g/mol
LogP3.57
Rot. Bonds

About (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene

(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene (PubChem CID 23305469) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene.

Molecular Properties

Compound Name(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene
PubChem CID23305469
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene
SMILESC1=C/CCCCCCCC2O/C2=C/1
InChIInChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2/b7-5+,11-9-
InChIKeyAPOHERQVXMYBFG-STRRHFTISA-N
XLogP3.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(3E,5E)-17-oxabicyclo[14.2.0]octadeca-1,3,5-trien-18-one
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3-methyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
CID 90700641
1-cyclooctylcycloocta-1,3-diene
CID 154370011
1,3-dimethyl-2,3,7,8,9,10,11,11a-octahydro-1H-cyclopenta[10]annulene
CID 91602787
(1E,3E)-cycloundeca-1,3-diene
CID 12636669
(3Z)-cyclodocosa-1,3-diene
CID 173020815
(1Z,3Z)-cyclotricosa-1,3-diene
CID 162365220
cyclooctadeca-1,3-diene
CID 54378792
(1Z)-cyclononadeca-1,3-diene
CID 173020870
(1Z)-cyclononacosa-1,3-diene
CID 162365218
1-cyclodeca-1,3-dien-1-ylcyclodeca-1,3-diene
CID 54521470

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene?
The IUPAC name of (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene (CID 23305469) is (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene.
What is the SMILES notation for (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene?
The canonical SMILES for (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene is C1=C/CCCCCCCC2O/C2=C/1.
What is the InChIKey of (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene?
The InChIKey is APOHERQVXMYBFG-STRRHFTISA-N. The full InChI is InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h5,7,9,12H,1-4,6,8,10H2/b7-5+,11-9-.
What are the key properties of (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene?
(1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene has a molecular weight of 178.28 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-13-oxabicyclo[10.1.0]trideca-1,3-diene is sourced from PubChem (CID 23305469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).