diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate

C16H28O8 — CID 10521669

IUPACdiethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](OCOC)[C@H](OCOC)C(=O)OCC
InChIInChI=1S/C16H28O8/c1-6-21-13(17)9-8-12(3)14(23-10-19-4)15(24-11-20-5)16(18)22-7-2/h8-9,12,14-15H,6-7,10-11H2,1-5H3/b9-8+/t12-,14+,15-/m0/s1
InChIKeyLEKOCPAYXARGTI-RROZTWEBSA-N
MW348.39 g/mol
LogP1.28
Rot. Bonds13

About diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate

diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate (PubChem CID 10521669) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate
PubChem CID10521669
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Namediethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate
SMILESCCOC(=O)/C=C/[C@H](C)[C@@H](OCOC)[C@H](OCOC)C(=O)OCC
InChIInChI=1S/C16H28O8/c1-6-21-13(17)9-8-12(3)14(23-10-19-4)15(24-11-20-5)16(18)22-7-2/h8-9,12,14-15H,6-7,10-11H2,1-5H3/b9-8+/t12-,14+,15-/m0/s1
InChIKeyLEKOCPAYXARGTI-RROZTWEBSA-N
XLogP1.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate?
The IUPAC name of diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate (CID 10521669) is diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate.
What is the SMILES notation for diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate?
The canonical SMILES for diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate is CCOC(=O)/C=C/[C@H](C)[C@@H](OCOC)[C@H](OCOC)C(=O)OCC.
What is the InChIKey of diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate?
The InChIKey is LEKOCPAYXARGTI-RROZTWEBSA-N. The full InChI is InChI=1S/C16H28O8/c1-6-21-13(17)9-8-12(3)14(23-10-19-4)15(24-11-20-5)16(18)22-7-2/h8-9,12,14-15H,6-7,10-11H2,1-5H3/b9-8+/t12-,14+,15-/m0/s1.
What are the key properties of diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate?
diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate has a molecular weight of 348.39 g/mol, XLogP of 1.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4S,5R,6S)-5,6-bis(methoxymethoxy)-4-methylhept-2-enedioate is sourced from PubChem (CID 10521669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).