ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate

C17H32O4 — CID 56650371

IUPACethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
SMILESCCCCCCCCC[C@@H](/C=C/C(=O)OCC)OCOC
InChIInChI=1S/C17H32O4/c1-4-6-7-8-9-10-11-12-16(21-15-19-3)13-14-17(18)20-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+/t16-/m0/s1
InChIKeyNWPCROYOHJDTKQ-VUSFMPOISA-N
MW300.44 g/mol
LogP4.24
Rot. Bonds14

About ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate

ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate (PubChem CID 56650371) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
PubChem CID56650371
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
SMILESCCCCCCCCC[C@@H](/C=C/C(=O)OCC)OCOC
InChIInChI=1S/C17H32O4/c1-4-6-7-8-9-10-11-12-16(21-15-19-3)13-14-17(18)20-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+/t16-/m0/s1
InChIKeyNWPCROYOHJDTKQ-VUSFMPOISA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.24
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,4S)-4-(methoxymethoxy)tridec-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate (CID 56650371) is ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate is CCCCCCCCC[C@@H](/C=C/C(=O)OCC)OCOC.
What is the InChIKey of ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate?
The InChIKey is NWPCROYOHJDTKQ-VUSFMPOISA-N. The full InChI is InChI=1S/C17H32O4/c1-4-6-7-8-9-10-11-12-16(21-15-19-3)13-14-17(18)20-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+/t16-/m0/s1.
What are the key properties of ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate?
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 4.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate is sourced from PubChem (CID 56650371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).