methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate

C18H32O4 — CID 10638872

IUPACmethyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
SMILESCOC(=O)/C=C/CCCCCCC[C@@H](C)OC1CCCCO1
InChIInChI=1S/C18H32O4/c1-16(22-18-14-10-11-15-21-18)12-8-6-4-3-5-7-9-13-17(19)20-2/h9,13,16,18H,3-8,10-12,14-15H2,1-2H3/b13-9+/t16-,18?/m1/s1
InChIKeyKEGUMBBGOVOZQI-SGGJSDDESA-N
MW312.45 g/mol
LogP4.38
Rot. Bonds11

About methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate

methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate (PubChem CID 10638872) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate.

Molecular Properties

Compound Namemethyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
PubChem CID10638872
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
SMILESCOC(=O)/C=C/CCCCCCC[C@@H](C)OC1CCCCO1
InChIInChI=1S/C18H32O4/c1-16(22-18-14-10-11-15-21-18)12-8-6-4-3-5-7-9-13-17(19)20-2/h9,13,16,18H,3-8,10-12,14-15H2,1-2H3/b13-9+/t16-,18?/m1/s1
InChIKeyKEGUMBBGOVOZQI-SGGJSDDESA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate
CID 175427228
methyl (E,6S)-6-methyl-8-(oxan-2-yloxy)oct-2-enoate
CID 11977271
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
2-[(E,2S,8R)-8-methyldec-6-en-2-yl]oxyoxane
CID 102392953
2-[(2S)-6-iodohexan-2-yl]oxyoxane
CID 11659617
9-(oxan-2-yloxy)dec-2-yn-1-ol
CID 86095981
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818

Frequently Asked Questions

What is the IUPAC name of methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate?
The IUPAC name of methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate (CID 10638872) is methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate.
What is the SMILES notation for methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate?
The canonical SMILES for methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate is COC(=O)/C=C/CCCCCCC[C@@H](C)OC1CCCCO1.
What is the InChIKey of methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate?
The InChIKey is KEGUMBBGOVOZQI-SGGJSDDESA-N. The full InChI is InChI=1S/C18H32O4/c1-16(22-18-14-10-11-15-21-18)12-8-6-4-3-5-7-9-13-17(19)20-2/h9,13,16,18H,3-8,10-12,14-15H2,1-2H3/b13-9+/t16-,18?/m1/s1.
What are the key properties of methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate?
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate is sourced from PubChem (CID 10638872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).