1,3-dioxan-5-yl (Z)-octadec-9-enoate

C22H40O4 — CID 101024315

IUPAC1,3-dioxan-5-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1COCOC1
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-21-18-24-20-25-19-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
InChIKeyNDLOUJVAFAOGSE-KTKRTIGZSA-N
MW368.56 g/mol
LogP5.94
Rot. Bonds16

About 1,3-dioxan-5-yl (Z)-octadec-9-enoate

1,3-dioxan-5-yl (Z)-octadec-9-enoate (PubChem CID 101024315) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1,3-dioxan-5-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-dioxan-5-yl (Z)-octadec-9-enoate
PubChem CID101024315
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1,3-dioxan-5-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1COCOC1
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-21-18-24-20-25-19-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
InChIKeyNDLOUJVAFAOGSE-KTKRTIGZSA-N
XLogP5.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.94
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 1,3-dioxan-5-yl (Z)-octadec-9-enoate?
The IUPAC name of 1,3-dioxan-5-yl (Z)-octadec-9-enoate (CID 101024315) is 1,3-dioxan-5-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,3-dioxan-5-yl (Z)-octadec-9-enoate?
The canonical SMILES for 1,3-dioxan-5-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl (Z)-octadec-9-enoate?
The InChIKey is NDLOUJVAFAOGSE-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-21-18-24-20-25-19-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of 1,3-dioxan-5-yl (Z)-octadec-9-enoate?
1,3-dioxan-5-yl (Z)-octadec-9-enoate has a molecular weight of 368.56 g/mol, XLogP of 5.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 101024315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).