prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate

C28H48O4 — CID 21304202

IUPACprop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate
SMILESC=CCOC(=O)CC1=C(CCCCCCCCCCCCCCCCCC)C=CCOO1
InChIInChI=1S/C28H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-24-31-32-27(26)25-28(29)30-23-4-2/h4,20,22H,2-3,5-19,21,23-25H2,1H3
InChIKeyRNURBJFMLWLLCD-UHFFFAOYSA-N
MW448.69 g/mol
LogP8.53
Rot. Bonds21

About prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate

prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate (PubChem CID 21304202) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate
PubChem CID21304202
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Nameprop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate
SMILESC=CCOC(=O)CC1=C(CCCCCCCCCCCCCCCCCC)C=CCOO1
InChIInChI=1S/C28H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-24-31-32-27(26)25-28(29)30-23-4-2/h4,20,22H,2-3,5-19,21,23-25H2,1H3
InChIKeyRNURBJFMLWLLCD-UHFFFAOYSA-N
XLogP8.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 58.53
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-ethoxytricyclo[8.4.1.02,6]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carboxylate
CID 10542827
ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate
CID 71600322

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate?
The IUPAC name of prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate (CID 21304202) is prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate.
What is the SMILES notation for prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate?
The canonical SMILES for prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate is C=CCOC(=O)CC1=C(CCCCCCCCCCCCCCCCCC)C=CCOO1.
What is the InChIKey of prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate?
The InChIKey is RNURBJFMLWLLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-24-31-32-27(26)25-28(29)30-23-4-2/h4,20,22H,2-3,5-19,21,23-25H2,1H3.
What are the key properties of prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate?
prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate has a molecular weight of 448.69 g/mol, XLogP of 8.53, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(6-octadecyl-3H-dioxepin-7-yl)acetate is sourced from PubChem (CID 21304202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).