(5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one

C18H22O2 — CID 135042247

IUPAC(5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one
SMILESC=CC[C@@]1(C)C=C(c2ccc(C(C)(C)C)cc2)C(=O)O1
InChIInChI=1S/C18H22O2/c1-6-11-18(5)12-15(16(19)20-18)13-7-9-14(10-8-13)17(2,3)4/h6-10,12H,1,11H2,2-5H3/t18-/m0/s1
InChIKeyRGWIPGCPLLROHB-SFHVURJKSA-N
MW270.37 g/mol
LogP4.26
Rot. Bonds3

About (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one

(5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one (PubChem CID 135042247) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one.

Molecular Properties

Compound Name(5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one
PubChem CID135042247
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one
SMILESC=CC[C@@]1(C)C=C(c2ccc(C(C)(C)C)cc2)C(=O)O1
InChIInChI=1S/C18H22O2/c1-6-11-18(5)12-15(16(19)20-18)13-7-9-14(10-8-13)17(2,3)4/h6-10,12H,1,11H2,2-5H3/t18-/m0/s1
InChIKeyRGWIPGCPLLROHB-SFHVURJKSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.26
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-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one?
The IUPAC name of (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one (CID 135042247) is (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one.
What is the SMILES notation for (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one?
The canonical SMILES for (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one is C=CC[C@@]1(C)C=C(c2ccc(C(C)(C)C)cc2)C(=O)O1.
What is the InChIKey of (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one?
The InChIKey is RGWIPGCPLLROHB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22O2/c1-6-11-18(5)12-15(16(19)20-18)13-7-9-14(10-8-13)17(2,3)4/h6-10,12H,1,11H2,2-5H3/t18-/m0/s1.
What are the key properties of (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one?
(5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one has a molecular weight of 270.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-tert-butylphenyl)-5-methyl-5-prop-2-enylfuran-2-one is sourced from PubChem (CID 135042247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).