(3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane

C16H30O2 — CID 175618710

IUPAC(3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane
SMILESC=CCCOC1OC(CC)(CC)[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C16H30O2/c1-7-10-11-17-15-13(5)12(4)14(6)16(8-2,9-3)18-15/h7,12-15H,1,8-11H2,2-6H3/t12-,13-,14+,15?/m1/s1
InChIKeyFVNOHKZZVAXWSK-JKXDFHQYSA-N
MW254.41 g/mol
LogP4.40
Rot. Bonds6

About (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane

(3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane (PubChem CID 175618710) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane
PubChem CID175618710
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane
SMILESC=CCCOC1OC(CC)(CC)[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C16H30O2/c1-7-10-11-17-15-13(5)12(4)14(6)16(8-2,9-3)18-15/h7,12-15H,1,8-11H2,2-6H3/t12-,13-,14+,15?/m1/s1
InChIKeyFVNOHKZZVAXWSK-JKXDFHQYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane?
The IUPAC name of (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane (CID 175618710) is (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane.
What is the SMILES notation for (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane?
The canonical SMILES for (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane is C=CCCOC1OC(CC)(CC)[C@@H](C)[C@H](C)[C@H]1C.
What is the InChIKey of (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane?
The InChIKey is FVNOHKZZVAXWSK-JKXDFHQYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-10-11-17-15-13(5)12(4)14(6)16(8-2,9-3)18-15/h7,12-15H,1,8-11H2,2-6H3/t12-,13-,14+,15?/m1/s1.
What are the key properties of (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane?
(3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane has a molecular weight of 254.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-6-but-3-enoxy-2,2-diethyl-3,4,5-trimethyloxane is sourced from PubChem (CID 175618710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).