(E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one

C21H36O5 — CID 102126738

IUPAC(E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one
SMILESO=C(CCC/C=C/COC1CCCCO1)CCCCOC1CCCCO1
InChIInChI=1S/C21H36O5/c22-19(12-4-8-16-24-21-14-6-10-18-26-21)11-3-1-2-7-15-23-20-13-5-9-17-25-20/h2,7,20-21H,1,3-6,8-18H2/b7-2+
InChIKeyYVSOALNUIAMUBV-FARCUNLSSA-N
MW368.51 g/mol
LogP4.54
Rot. Bonds13

About (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one

(E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one (PubChem CID 102126738) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one.

Molecular Properties

Compound Name(E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one
PubChem CID102126738
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one
SMILESO=C(CCC/C=C/COC1CCCCO1)CCCCOC1CCCCO1
InChIInChI=1S/C21H36O5/c22-19(12-4-8-16-24-21-14-6-10-18-26-21)11-3-1-2-7-15-23-20-13-5-9-17-25-20/h2,7,20-21H,1,3-6,8-18H2/b7-2+
InChIKeyYVSOALNUIAMUBV-FARCUNLSSA-N
XLogP4.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one?
The IUPAC name of (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one (CID 102126738) is (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one.
What is the SMILES notation for (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one?
The canonical SMILES for (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one is O=C(CCC/C=C/COC1CCCCO1)CCCCOC1CCCCO1.
What is the InChIKey of (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one?
The InChIKey is YVSOALNUIAMUBV-FARCUNLSSA-N. The full InChI is InChI=1S/C21H36O5/c22-19(12-4-8-16-24-21-14-6-10-18-26-21)11-3-1-2-7-15-23-20-13-5-9-17-25-20/h2,7,20-21H,1,3-6,8-18H2/b7-2+.
What are the key properties of (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one?
(E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one has a molecular weight of 368.51 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,11-bis(oxan-2-yloxy)undec-9-en-5-one is sourced from PubChem (CID 102126738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).