4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate

C27H50O4 — CID 67857132

IUPAC4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOC1CCCCO1
InChIInChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(28)29-23-19-20-25-31-27-22-17-18-24-30-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-
InChIKeyGEVWBVCWXTYIBD-KTKRTIGZSA-N
MW438.69 g/mol
LogP7.89
Rot. Bonds21

About 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate

4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate (PubChem CID 67857132) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate
PubChem CID67857132
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOC1CCCCO1
InChIInChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(28)29-23-19-20-25-31-27-22-17-18-24-30-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-
InChIKeyGEVWBVCWXTYIBD-KTKRTIGZSA-N
XLogP7.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.89
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 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate?
The IUPAC name of 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate (CID 67857132) is 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate.
What is the SMILES notation for 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate?
The canonical SMILES for 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate?
The InChIKey is GEVWBVCWXTYIBD-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(28)29-23-19-20-25-31-27-22-17-18-24-30-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-.
What are the key properties of 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate?
4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate has a molecular weight of 438.69 g/mol, XLogP of 7.89, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)butyl (Z)-octadec-9-enoate is sourced from PubChem (CID 67857132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).