(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one

C16H26O2 — CID 162856502

IUPAC(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
SMILESCC/C=C/[C@H](CC)C[C@@]1(CC)C=C(CC)C(=O)O1
InChIInChI=1S/C16H26O2/c1-5-9-10-13(6-2)11-16(8-4)12-14(7-3)15(17)18-16/h9-10,12-13H,5-8,11H2,1-4H3/b10-9+/t13-,16-/m0/s1
InChIKeyLTZNAWIQNGLESM-AULVFQMTSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds7

About (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one

(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one (PubChem CID 162856502) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one.

Molecular Properties

Compound Name(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
PubChem CID162856502
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one
SMILESCC/C=C/[C@H](CC)C[C@@]1(CC)C=C(CC)C(=O)O1
InChIInChI=1S/C16H26O2/c1-5-9-10-13(6-2)11-16(8-4)12-14(7-3)15(17)18-16/h9-10,12-13H,5-8,11H2,1-4H3/b10-9+/t13-,16-/m0/s1
InChIKeyLTZNAWIQNGLESM-AULVFQMTSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one?
The IUPAC name of (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one (CID 162856502) is (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one.
What is the SMILES notation for (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one?
The canonical SMILES for (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one is CC/C=C/[C@H](CC)C[C@@]1(CC)C=C(CC)C(=O)O1.
What is the InChIKey of (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one?
The InChIKey is LTZNAWIQNGLESM-AULVFQMTSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-9-10-13(6-2)11-16(8-4)12-14(7-3)15(17)18-16/h9-10,12-13H,5-8,11H2,1-4H3/b10-9+/t13-,16-/m0/s1.
What are the key properties of (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one?
(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-one is sourced from PubChem (CID 162856502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).