(2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one

C17H28O3 — CID 162814935

IUPAC(2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one
SMILESC/C=C(\CC)C1=C(CC(CC)CC)C(=O)[C@](O)(CC)O1
InChIInChI=1S/C17H28O3/c1-6-12(7-2)11-14-15(13(8-3)9-4)20-17(19,10-5)16(14)18/h8,12,19H,6-7,9-11H2,1-5H3/b13-8+/t17-/m0/s1
InChIKeyIVLRLNXBYCZYPV-YJJOXIQCSA-N
MW280.41 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one

(2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one (PubChem CID 162814935) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one
PubChem CID162814935
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one
SMILESC/C=C(\CC)C1=C(CC(CC)CC)C(=O)[C@](O)(CC)O1
InChIInChI=1S/C17H28O3/c1-6-12(7-2)11-14-15(13(8-3)9-4)20-17(19,10-5)16(14)18/h8,12,19H,6-7,9-11H2,1-5H3/b13-8+/t17-/m0/s1
InChIKeyIVLRLNXBYCZYPV-YJJOXIQCSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one?
The IUPAC name of (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one (CID 162814935) is (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one.
What is the SMILES notation for (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one?
The canonical SMILES for (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one is C/C=C(\CC)C1=C(CC(CC)CC)C(=O)[C@](O)(CC)O1.
What is the InChIKey of (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one?
The InChIKey is IVLRLNXBYCZYPV-YJJOXIQCSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-12(7-2)11-14-15(13(8-3)9-4)20-17(19,10-5)16(14)18/h8,12,19H,6-7,9-11H2,1-5H3/b13-8+/t17-/m0/s1.
What are the key properties of (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one?
(2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one has a molecular weight of 280.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]furan-3-one is sourced from PubChem (CID 162814935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).