(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane

C17H32O — CID 175247841

IUPAC(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane
SMILESC=C[C@H](C)[C@@H]1CCCC(C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C17H32O/c1-9-13(2)14-11-10-12-17(18-14,15(3,4)5)16(6,7)8/h9,13-14H,1,10-12H2,2-8H3/t13-,14-/m0/s1
InChIKeyKJWJIJXIYQRLJB-KBPBESRZSA-N
MW252.44 g/mol
LogP5.21
Rot. Bonds2

About (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane

(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane (PubChem CID 175247841) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane.

Molecular Properties

Compound Name(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane
PubChem CID175247841
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane
SMILESC=C[C@H](C)[C@@H]1CCCC(C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C17H32O/c1-9-13(2)14-11-10-12-17(18-14,15(3,4)5)16(6,7)8/h9,13-14H,1,10-12H2,2-8H3/t13-,14-/m0/s1
InChIKeyKJWJIJXIYQRLJB-KBPBESRZSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane?
The IUPAC name of (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane (CID 175247841) is (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane.
What is the SMILES notation for (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane?
The canonical SMILES for (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane is C=C[C@H](C)[C@@H]1CCCC(C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane?
The InChIKey is KJWJIJXIYQRLJB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H32O/c1-9-13(2)14-11-10-12-17(18-14,15(3,4)5)16(6,7)8/h9,13-14H,1,10-12H2,2-8H3/t13-,14-/m0/s1.
What are the key properties of (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane?
(6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane has a molecular weight of 252.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S)-but-3-en-2-yl]-2,2-ditert-butyloxane is sourced from PubChem (CID 175247841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).