(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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Related Compounds

CID 11573100
CID 11573100
CID 66575621
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CID 71451878
CID 71451878
CID 11522149
CID 11522149
CID 44576264
CID 44576264
CID 21668635
CID 21668635
CID 260975
CID 260975
CID 11586873
CID 11586873
CID 44267941
CID 44267941
CID 71453697
CID 71453697
CID 71453698
CID 71453698
CID 71462572
CID 71462572

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).