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

C24H44O4 — CID 10992948

IUPACmethyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C24H44O4/c1-3-4-5-12-17-22(28-24-20-15-16-21-27-24)18-13-10-8-6-7-9-11-14-19-23(25)26-2/h10,13,22,24H,3-9,11-12,14-21H2,1-2H3/b13-10-
InChIKeyHVZYYOGCSNZETA-RAXLEYEMSA-N
MW396.61 g/mol
LogP6.72
Rot. Bonds17

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

methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate (PubChem CID 10992948) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
PubChem CID10992948
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namemethyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C24H44O4/c1-3-4-5-12-17-22(28-24-20-15-16-21-27-24)18-13-10-8-6-7-9-11-14-19-23(25)26-2/h10,13,22,24H,3-9,11-12,14-21H2,1-2H3/b13-10-
InChIKeyHVZYYOGCSNZETA-RAXLEYEMSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.72
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'}

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Related Compounds

methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
3-(dimethylamino)propyl [(Z,14R)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]-14-(oxan-2-yloxy)icos-11-en-2-yl] carbonate
CID 140736951
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate
CID 89373758
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 70519486
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate?
The IUPAC name of methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate (CID 10992948) is methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate?
The InChIKey is HVZYYOGCSNZETA-RAXLEYEMSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-4-5-12-17-22(28-24-20-15-16-21-27-24)18-13-10-8-6-7-9-11-14-19-23(25)26-2/h10,13,22,24H,3-9,11-12,14-21H2,1-2H3/b13-10-.
What are the key properties of methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate?
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.72, 17 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)octadec-9-enoate is sourced from PubChem (CID 10992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).