tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate

C20H36O4 — CID 56959454

IUPACtert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate
SMILESCC/C=C/C[C@@H]1O[C@@H](CCCCC)CC[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C20H36O4/c1-6-8-10-12-16-14-15-18(17(22-16)13-11-9-7-2)23-19(21)24-20(3,4)5/h9,11,16-18H,6-8,10,12-15H2,1-5H3/b11-9+/t16-,17-,18-/m0/s1
InChIKeyHVNURKXZNQLDKS-LCLOVIMFSA-N
MW340.50 g/mol
LogP5.79
Rot. Bonds8

About tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate

tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate (PubChem CID 56959454) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate
PubChem CID56959454
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nametert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate
SMILESCC/C=C/C[C@@H]1O[C@@H](CCCCC)CC[C@@H]1OC(=O)OC(C)(C)C
InChIInChI=1S/C20H36O4/c1-6-8-10-12-16-14-15-18(17(22-16)13-11-9-7-2)23-19(21)24-20(3,4)5/h9,11,16-18H,6-8,10,12-15H2,1-5H3/b11-9+/t16-,17-,18-/m0/s1
InChIKeyHVNURKXZNQLDKS-LCLOVIMFSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate?
The IUPAC name of tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate (CID 56959454) is tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate?
The canonical SMILES for tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate is CC/C=C/C[C@@H]1O[C@@H](CCCCC)CC[C@@H]1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate?
The InChIKey is HVNURKXZNQLDKS-LCLOVIMFSA-N. The full InChI is InChI=1S/C20H36O4/c1-6-8-10-12-16-14-15-18(17(22-16)13-11-9-7-2)23-19(21)24-20(3,4)5/h9,11,16-18H,6-8,10,12-15H2,1-5H3/b11-9+/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate?
tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate has a molecular weight of 340.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S,6S)-2-[(E)-pent-2-enyl]-6-pentyloxan-3-yl] carbonate is sourced from PubChem (CID 56959454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).