ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate

C17H26O4 — CID 101360103

IUPACethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate
SMILESC=C[C@H]1C[C@H](C=C)OC(CC(=O)OCC)(C(C)(C)C=C)O1
InChIInChI=1S/C17H26O4/c1-7-13-11-14(8-2)21-17(20-13,16(5,6)9-3)12-15(18)19-10-4/h7-9,13-14H,1-3,10-12H2,4-6H3/t13-,14-/m0/s1
InChIKeyYXLYVZGVNSRXHS-KBPBESRZSA-N
MW294.39 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate

ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate (PubChem CID 101360103) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate
PubChem CID101360103
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate
SMILESC=C[C@H]1C[C@H](C=C)OC(CC(=O)OCC)(C(C)(C)C=C)O1
InChIInChI=1S/C17H26O4/c1-7-13-11-14(8-2)21-17(20-13,16(5,6)9-3)12-15(18)19-10-4/h7-9,13-14H,1-3,10-12H2,4-6H3/t13-,14-/m0/s1
InChIKeyYXLYVZGVNSRXHS-KBPBESRZSA-N
XLogP3.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate (CID 101360103) is ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate is C=C[C@H]1C[C@H](C=C)OC(CC(=O)OCC)(C(C)(C)C=C)O1.
What is the InChIKey of ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate?
The InChIKey is YXLYVZGVNSRXHS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-13-11-14(8-2)21-17(20-13,16(5,6)9-3)12-15(18)19-10-4/h7-9,13-14H,1-3,10-12H2,4-6H3/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate?
ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate has a molecular weight of 294.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate is sourced from PubChem (CID 101360103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).