4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one

C19H28O4 — CID 174922570

IUPAC4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one
SMILESCC(=O)CCc1ccc(O)cc1.CCCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C10H12O2.C9H16O2/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-2-3-4-5-8-6-7-9(10)11-8/h4-7,12H,2-3H2,1H3;8H,2-7H2,1H3/t;8-/m.0/s1
InChIKeyPLXCZDXBZWPITB-WDBKTSHHSA-N
MW320.43 g/mol
LogP4.19
Rot. Bonds7

About 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one

4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one (PubChem CID 174922570) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one
PubChem CID174922570
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one
SMILESCC(=O)CCc1ccc(O)cc1.CCCCC[C@H]1CCC(=O)O1
InChIInChI=1S/C10H12O2.C9H16O2/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-2-3-4-5-8-6-7-9(10)11-8/h4-7,12H,2-3H2,1H3;8H,2-7H2,1H3/t;8-/m.0/s1
InChIKeyPLXCZDXBZWPITB-WDBKTSHHSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5R)-5-butyloxolan-2-one
CID 7057971
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
4-(4-hexylphenyl)butan-2-one
CID 67820742
8-octyloxocan-2-one
CID 90108064
6-icosyloxan-2-one
CID 100966702
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one?
The IUPAC name of 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one (CID 174922570) is 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one?
The canonical SMILES for 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one is CC(=O)CCc1ccc(O)cc1.CCCCC[C@H]1CCC(=O)O1.
What is the InChIKey of 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one?
The InChIKey is PLXCZDXBZWPITB-WDBKTSHHSA-N. The full InChI is InChI=1S/C10H12O2.C9H16O2/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-2-3-4-5-8-6-7-9(10)11-8/h4-7,12H,2-3H2,1H3;8H,2-7H2,1H3/t;8-/m.0/s1.
What are the key properties of 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one?
4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one has a molecular weight of 320.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)butan-2-one;(5S)-5-pentyloxolan-2-one is sourced from PubChem (CID 174922570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).