5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde

C22H40O5 — CID 76565465

IUPAC5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCC(OCOC)C1CCC(C2CCC(C=O)O2)O1
InChIInChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-11-19(25-17-24-2)20-14-15-22(27-20)21-13-12-18(16-23)26-21/h16,18-22H,3-15,17H2,1-2H3
InChIKeyDKKIJCJJOPMINJ-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.80
Rot. Bonds15

About 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde

5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde (PubChem CID 76565465) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
PubChem CID76565465
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Name5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCC(OCOC)C1CCC(C2CCC(C=O)O2)O1
InChIInChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-11-19(25-17-24-2)20-14-15-22(27-20)21-13-12-18(16-23)26-21/h16,18-22H,3-15,17H2,1-2H3
InChIKeyDKKIJCJJOPMINJ-UHFFFAOYSA-N
XLogP4.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The IUPAC name of 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde (CID 76565465) is 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde.
What is the SMILES notation for 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The canonical SMILES for 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde is CCCCCCCCCCC(OCOC)C1CCC(C2CCC(C=O)O2)O1.
What is the InChIKey of 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
The InChIKey is DKKIJCJJOPMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-11-19(25-17-24-2)20-14-15-22(27-20)21-13-12-18(16-23)26-21/h16,18-22H,3-15,17H2,1-2H3.
What are the key properties of 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde?
5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde has a molecular weight of 384.56 g/mol, XLogP of 4.80, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolane-2-carbaldehyde is sourced from PubChem (CID 76565465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).