methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate

C21H36O4 — CID 176754923

IUPACmethyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
SMILESCCCCCCCCC1C(=O)O/C1=C\CCCCCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-5-6-9-12-15-18-19(25-21(18)23)16-13-10-7-8-11-14-17-20(22)24-2/h16,18H,3-15,17H2,1-2H3/b19-16-
InChIKeyJDQXYYPPPVLAFQ-MNDPQUGUSA-N
MW352.52 g/mol
LogP5.70
Rot. Bonds15

About methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate

methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate (PubChem CID 176754923) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate.

Molecular Properties

Compound Namemethyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
PubChem CID176754923
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namemethyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
SMILESCCCCCCCCC1C(=O)O/C1=C\CCCCCCCC(=O)OC
InChIInChI=1S/C21H36O4/c1-3-4-5-6-9-12-15-18-19(25-21(18)23)16-13-10-7-8-11-14-17-20(22)24-2/h16,18H,3-15,17H2,1-2H3/b19-16-
InChIKeyJDQXYYPPPVLAFQ-MNDPQUGUSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
CID 126673902
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate?
The IUPAC name of methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate (CID 176754923) is methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate.
What is the SMILES notation for methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate?
The canonical SMILES for methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate is CCCCCCCCC1C(=O)O/C1=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate?
The InChIKey is JDQXYYPPPVLAFQ-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-9-12-15-18-19(25-21(18)23)16-13-10-7-8-11-14-17-20(22)24-2/h16,18H,3-15,17H2,1-2H3/b19-16-.
What are the key properties of methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate?
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate has a molecular weight of 352.52 g/mol, XLogP of 5.70, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate is sourced from PubChem (CID 176754923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).