ethyl (4S)-4-(methoxymethoxy)octadecanoate

C22H44O4 — CID 71567301

IUPACethyl (4S)-4-(methoxymethoxy)octadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](CCC(=O)OCC)OCOC
InChIInChI=1S/C22H44O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(26-20-24-3)18-19-22(23)25-5-2/h21H,4-20H2,1-3H3/t21-/m0/s1
InChIKeyWQKVBLOUKFGONV-NRFANRHFSA-N
MW372.59 g/mol
LogP6.41
Rot. Bonds20

About ethyl (4S)-4-(methoxymethoxy)octadecanoate

ethyl (4S)-4-(methoxymethoxy)octadecanoate (PubChem CID 71567301) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is ethyl (4S)-4-(methoxymethoxy)octadecanoate.

Molecular Properties

Compound Nameethyl (4S)-4-(methoxymethoxy)octadecanoate
PubChem CID71567301
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Nameethyl (4S)-4-(methoxymethoxy)octadecanoate
SMILESCCCCCCCCCCCCCC[C@@H](CCC(=O)OCC)OCOC
InChIInChI=1S/C22H44O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(26-20-24-3)18-19-22(23)25-5-2/h21H,4-20H2,1-3H3/t21-/m0/s1
InChIKeyWQKVBLOUKFGONV-NRFANRHFSA-N
XLogP6.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,10R,15R)-10-hydroxy-4,15-bis(methoxymethoxy)-15-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]pentadec-12-ynoate
CID 11136304
(5S)-5-(methoxymethoxy)hexadecan-1-ol
CID 134973522
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl (4S)-4-methylnonanoate
CID 92950939
2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
CID 175182849
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9,10-dimethylhexadecanoate
CID 71392798
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(methoxymethoxy)octadecanoate?
The IUPAC name of ethyl (4S)-4-(methoxymethoxy)octadecanoate (CID 71567301) is ethyl (4S)-4-(methoxymethoxy)octadecanoate.
What is the SMILES notation for ethyl (4S)-4-(methoxymethoxy)octadecanoate?
The canonical SMILES for ethyl (4S)-4-(methoxymethoxy)octadecanoate is CCCCCCCCCCCCCC[C@@H](CCC(=O)OCC)OCOC.
What is the InChIKey of ethyl (4S)-4-(methoxymethoxy)octadecanoate?
The InChIKey is WQKVBLOUKFGONV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H44O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(26-20-24-3)18-19-22(23)25-5-2/h21H,4-20H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl (4S)-4-(methoxymethoxy)octadecanoate?
ethyl (4S)-4-(methoxymethoxy)octadecanoate has a molecular weight of 372.59 g/mol, XLogP of 6.41, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(methoxymethoxy)octadecanoate is sourced from PubChem (CID 71567301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).