[(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate

C20H38O5 — CID 102154495

IUPAC[(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@@H](CCCC=O)OCOC
InChIInChI=1S/C20H38O5/c1-4-5-6-7-8-9-10-11-15-20(25-18(2)22)19(24-17-23-3)14-12-13-16-21/h16,19-20H,4-15,17H2,1-3H3/t19-,20+/m1/s1
InChIKeyOHWVLHAWKBAACP-UXHICEINSA-N
MW358.52 g/mol
LogP4.81
Rot. Bonds18

About [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate

[(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate (PubChem CID 102154495) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate.

Molecular Properties

Compound Name[(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate
PubChem CID102154495
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name[(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@@H](CCCC=O)OCOC
InChIInChI=1S/C20H38O5/c1-4-5-6-7-8-9-10-11-15-20(25-18(2)22)19(24-17-23-3)14-12-13-16-21/h16,19-20H,4-15,17H2,1-3H3/t19-,20+/m1/s1
InChIKeyOHWVLHAWKBAACP-UXHICEINSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.81
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 [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate?
The IUPAC name of [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate (CID 102154495) is [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate.
What is the SMILES notation for [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate?
The canonical SMILES for [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate is CCCCCCCCCC[C@H](OC(C)=O)[C@@H](CCCC=O)OCOC.
What is the InChIKey of [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate?
The InChIKey is OHWVLHAWKBAACP-UXHICEINSA-N. The full InChI is InChI=1S/C20H38O5/c1-4-5-6-7-8-9-10-11-15-20(25-18(2)22)19(24-17-23-3)14-12-13-16-21/h16,19-20H,4-15,17H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate?
[(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate has a molecular weight of 358.52 g/mol, XLogP of 4.81, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-(methoxymethoxy)-1-oxohexadecan-6-yl] acetate is sourced from PubChem (CID 102154495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).