methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate

C24H44O4 — CID 11502142

IUPACmethyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C\CCCCCCCCOC1CCCCO1
InChIInChI=1S/C24H44O4/c1-26-23(25)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21-27-24-20-16-18-22-28-24/h2-3,24H,4-22H2,1H3/b3-2-
InChIKeyKRKXPQWXCCNXRS-IHWYPQMZSA-N
MW396.61 g/mol
LogP6.72
Rot. Bonds18

About methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate

methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate (PubChem CID 11502142) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate
PubChem CID11502142
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namemethyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate
SMILESCOC(=O)CCCCCCC/C=C\CCCCCCCCOC1CCCCO1
InChIInChI=1S/C24H44O4/c1-26-23(25)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21-27-24-20-16-18-22-28-24/h2-3,24H,4-22H2,1H3/b3-2-
InChIKeyKRKXPQWXCCNXRS-IHWYPQMZSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate?
The IUPAC name of methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate (CID 11502142) is methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate.
What is the SMILES notation for methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate?
The canonical SMILES for methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate is COC(=O)CCCCCCC/C=C\CCCCCCCCOC1CCCCO1.
What is the InChIKey of methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate?
The InChIKey is KRKXPQWXCCNXRS-IHWYPQMZSA-N. The full InChI is InChI=1S/C24H44O4/c1-26-23(25)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-21-27-24-20-16-18-22-28-24/h2-3,24H,4-22H2,1H3/b3-2-.
What are the key properties of methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate?
methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.72, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate is sourced from PubChem (CID 11502142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).