ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate

C19H34O4 — CID 56969533

IUPACethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)CC)[C@@H]1C
InChIInChI=1S/C19H34O4/c1-9-12(3)16-15(6)17(23-19(7,8)22-16)13(4)11-14(5)18(20)21-10-2/h11-13,15-17H,9-10H2,1-8H3/b14-11+/t12-,13+,15-,16+,17-/m0/s1
InChIKeyTZGFUOHNJDJENR-USZFNGFWSA-N
MW326.48 g/mol
LogP4.33
Rot. Bonds6

About ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate

ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate (PubChem CID 56969533) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate
PubChem CID56969533
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nameethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)CC)[C@@H]1C
InChIInChI=1S/C19H34O4/c1-9-12(3)16-15(6)17(23-19(7,8)22-16)13(4)11-14(5)18(20)21-10-2/h11-13,15-17H,9-10H2,1-8H3/b14-11+/t12-,13+,15-,16+,17-/m0/s1
InChIKeyTZGFUOHNJDJENR-USZFNGFWSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate (CID 56969533) is ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)CC)[C@@H]1C.
What is the InChIKey of ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate?
The InChIKey is TZGFUOHNJDJENR-USZFNGFWSA-N. The full InChI is InChI=1S/C19H34O4/c1-9-12(3)16-15(6)17(23-19(7,8)22-16)13(4)11-14(5)18(20)21-10-2/h11-13,15-17H,9-10H2,1-8H3/b14-11+/t12-,13+,15-,16+,17-/m0/s1.
What are the key properties of ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate?
ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate has a molecular weight of 326.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(4S,5S,6R)-6-[(2S)-butan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpent-2-enoate is sourced from PubChem (CID 56969533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).