ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate

C22H42O4 — CID 10714243

IUPACethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
SMILESCCCCCCCCCCCCCC[C@H](/C=C/C(=O)OCC)OCOC
InChIInChI=1S/C22H42O4/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/h18-19,21H,4-17,20H2,1-3H3/b19-18+/t21-/m1/s1
InChIKeySGOFUYZJBHQPBW-XDSRXIPYSA-N
MW370.57 g/mol
LogP6.19
Rot. Bonds19

About ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate

ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate (PubChem CID 10714243) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
PubChem CID10714243
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Nameethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
SMILESCCCCCCCCCCCCCC[C@H](/C=C/C(=O)OCC)OCOC
InChIInChI=1S/C22H42O4/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/h18-19,21H,4-17,20H2,1-3H3/b19-18+/t21-/m1/s1
InChIKeySGOFUYZJBHQPBW-XDSRXIPYSA-N
XLogP6.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.19
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
5-hexylfuran-2(5H)-one
CID 102833
Caprylyl Eicosenoate
CID 76962468
5-Octyl-2(5H)-furanone
CID 86623
Hpo-daee
CID 132520359
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
2-Propenoic acid, (9Z)-9-octadecen-1-yl ester
CID 6436391
(2S)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11681105
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
CID 177645228
(R)-Dodec-2-en-1,5-olide
CID 71351181
2(5H)-Furanone, 5-heptyl-
CID 11041360
5,6-Dihydro-6-undecyl-2H-pyran-2-one
CID 10923030

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate?
The IUPAC name of ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate (CID 10714243) is ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate is CCCCCCCCCCCCCC[C@H](/C=C/C(=O)OCC)OCOC.
What is the InChIKey of ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate?
The InChIKey is SGOFUYZJBHQPBW-XDSRXIPYSA-N. The full InChI is InChI=1S/C22H42O4/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/h18-19,21H,4-17,20H2,1-3H3/b19-18+/t21-/m1/s1.
What are the key properties of ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate?
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate has a molecular weight of 370.57 g/mol, XLogP of 6.19, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate is sourced from PubChem (CID 10714243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).