(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one

C22H38O5 — CID 102126737

IUPAC(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
SMILESCC(CCCC(=O)CCC/C=C/COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C22H38O5/c1-19(27-22-15-6-9-18-26-22)11-10-13-20(23)12-4-2-3-7-16-24-21-14-5-8-17-25-21/h3,7,19,21-22H,2,4-6,8-18H2,1H3/b7-3+
InChIKeyJTXVODMQEPBJAJ-XVNBXDOJSA-N
MW382.54 g/mol
LogP4.93
Rot. Bonds13

About (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one

(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one (PubChem CID 102126737) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one.

Molecular Properties

Compound Name(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
PubChem CID102126737
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
SMILESCC(CCCC(=O)CCC/C=C/COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C22H38O5/c1-19(27-22-15-6-9-18-26-22)11-10-13-20(23)12-4-2-3-7-16-24-21-14-5-8-17-25-21/h3,7,19,21-22H,2,4-6,8-18H2,1H3/b7-3+
InChIKeyJTXVODMQEPBJAJ-XVNBXDOJSA-N
XLogP4.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.93
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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Related Compounds

(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
(Z)-9-(oxan-2-yloxy)non-7-enoic acid
CID 71310420
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
CID 10638872
2-[(E)-hept-2-enoxy]oxane
CID 12861157
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
2-[(E)-7,7-diiodohept-2-enoxy]oxane
CID 45278178
methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate
CID 175427228
2-[(E,2S,8R)-8-methyldec-6-en-2-yl]oxyoxane
CID 102392953
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
2-[(E)-5-iodopent-2-enoxy]oxane
CID 12871483

Frequently Asked Questions

What is the IUPAC name of (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one?
The IUPAC name of (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one (CID 102126737) is (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one.
What is the SMILES notation for (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one?
The canonical SMILES for (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one is CC(CCCC(=O)CCC/C=C/COC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one?
The InChIKey is JTXVODMQEPBJAJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H38O5/c1-19(27-22-15-6-9-18-26-22)11-10-13-20(23)12-4-2-3-7-16-24-21-14-5-8-17-25-21/h3,7,19,21-22H,2,4-6,8-18H2,1H3/b7-3+.
What are the key properties of (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one?
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one has a molecular weight of 382.54 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one is sourced from PubChem (CID 102126737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).