methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate

C18H32O4 — CID 11833940

IUPACmethyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C\CCOC1CCCCO1
InChIInChI=1S/C18H32O4/c1-20-17(19)13-9-7-5-3-2-4-6-8-11-15-21-18-14-10-12-16-22-18/h6,8,18H,2-5,7,9-16H2,1H3/b8-6-
InChIKeyHOCYJEMINDGJOX-VURMDHGXSA-N
MW312.45 g/mol
LogP4.38
Rot. Bonds12

About methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate

methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate (PubChem CID 11833940) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate
PubChem CID11833940
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namemethyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C\CCOC1CCCCO1
InChIInChI=1S/C18H32O4/c1-20-17(19)13-9-7-5-3-2-4-6-8-11-15-21-18-14-10-12-16-22-18/h6,8,18H,2-5,7,9-16H2,1H3/b8-6-
InChIKeyHOCYJEMINDGJOX-VURMDHGXSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 127025271
[2-Hexadecanoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] octadec-9-enoate
CID 162871951
[2-Hexadec-9-enoyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
CID 162985910
Methoxyethanol ricinoleate
CID 87479246
Butane dioleate
CID 129725036
Sebacic acid, di(cis-non-3-enyl) ester
CID 91712124
Sebacic acid, butyl cis-non-3-enyl ester
CID 91712182
Sebacic acid, cis-non-3-enyl propyl ester
CID 91712370
Sebacic acid, cis-non-3-enyl pentyl ester
CID 91712371
Sebacic acid, cis-non-3-enyl octyl ester
CID 91728899
Sebacic acid, cis-non-3-enyl decyl ester
CID 91728900
Sebacic acid, cis-non-3-enyl undecyl ester
CID 91728901

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate?
The IUPAC name of methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate (CID 11833940) is methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate.
What is the SMILES notation for methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate?
The canonical SMILES for methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate is COC(=O)CCCCCCC/C=C\CCOC1CCCCO1.
What is the InChIKey of methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate?
The InChIKey is HOCYJEMINDGJOX-VURMDHGXSA-N. The full InChI is InChI=1S/C18H32O4/c1-20-17(19)13-9-7-5-3-2-4-6-8-11-15-21-18-14-10-12-16-22-18/h6,8,18H,2-5,7,9-16H2,1H3/b8-6-.
What are the key properties of methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate?
methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-(oxan-2-yloxy)dodec-9-enoate is sourced from PubChem (CID 11833940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).