[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate

C22H40O5 — CID 172621222

IUPAC[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCC1(COCCCCCC)COC(C)(C)OC1
InChIInChI=1S/C22H40O5/c1-5-7-9-11-12-14-20(23)25-17-22(16-24-15-13-10-8-6-2)18-26-21(3,4)27-19-22/h5H,1,6-19H2,2-4H3
InChIKeyWZQDUJKJCNRSFE-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.03
Rot. Bonds15

About [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate

[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate (PubChem CID 172621222) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate.

Molecular Properties

Compound Name[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate
PubChem CID172621222
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate
SMILESC=CCCCCCC(=O)OCC1(COCCCCCC)COC(C)(C)OC1
InChIInChI=1S/C22H40O5/c1-5-7-9-11-12-14-20(23)25-17-22(16-24-15-13-10-8-6-2)18-26-21(3,4)27-19-22/h5H,1,6-19H2,2-4H3
InChIKeyWZQDUJKJCNRSFE-UHFFFAOYSA-N
XLogP5.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate with MolForge

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Related Compounds

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
ethane;hexyl dec-9-enoate
CID 142461660
3-(5-ethoxypentoxymethyl)-3-methyloxetane;(3-ethyloxetan-3-yl)methyl heptanoate;heptyl prop-2-enoate;4-methoxybut-1-ene;4-methoxybutyl prop-2-enoate;6-methoxyhexyl prop-2-enoate;8-methoxyoct-1-ene;8-methoxyoctyl prop-2-enoate;nonyl prop-2-enoate
CID 162019470
dec-9-enyl (Z)-octadec-9-enoate
CID 10526177
1-O-heptadecyl 5-O-pent-4-enyl pentanedioate
CID 91706418
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
but-3-enyl heptanoate
CID 539056
[5-(butoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methanol
CID 68562910

Frequently Asked Questions

What is the IUPAC name of [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate?
The IUPAC name of [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate (CID 172621222) is [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate.
What is the SMILES notation for [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate?
The canonical SMILES for [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate is C=CCCCCCC(=O)OCC1(COCCCCCC)COC(C)(C)OC1.
What is the InChIKey of [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate?
The InChIKey is WZQDUJKJCNRSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-5-7-9-11-12-14-20(23)25-17-22(16-24-15-13-10-8-6-2)18-26-21(3,4)27-19-22/h5H,1,6-19H2,2-4H3.
What are the key properties of [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate?
[5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate has a molecular weight of 384.56 g/mol, XLogP of 5.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hexoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl oct-7-enoate is sourced from PubChem (CID 172621222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).