5-(4-butoxyphenyl)-3-pentyloxolan-2-one

C19H28O3 — CID 19786112

IUPAC5-(4-butoxyphenyl)-3-pentyloxolan-2-one
SMILESCCCCCC1CC(c2ccc(OCCCC)cc2)OC1=O
InChIInChI=1S/C19H28O3/c1-3-5-7-8-16-14-18(22-19(16)20)15-9-11-17(12-10-15)21-13-6-4-2/h9-12,16,18H,3-8,13-14H2,1-2H3
InChIKeyZRIBDZSHOFRCMB-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.05
Rot. Bonds9

About 5-(4-butoxyphenyl)-3-pentyloxolan-2-one

5-(4-butoxyphenyl)-3-pentyloxolan-2-one (PubChem CID 19786112) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-pentyloxolan-2-one.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-pentyloxolan-2-one
PubChem CID19786112
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name5-(4-butoxyphenyl)-3-pentyloxolan-2-one
SMILESCCCCCC1CC(c2ccc(OCCCC)cc2)OC1=O
InChIInChI=1S/C19H28O3/c1-3-5-7-8-16-14-18(22-19(16)20)15-9-11-17(12-10-15)21-13-6-4-2/h9-12,16,18H,3-8,13-14H2,1-2H3
InChIKeyZRIBDZSHOFRCMB-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
CID 19786135
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
CID 22848181
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
3-pentyl-6-phenyloxan-2-one
CID 21247942
6-(4-ethylphenyl)-3-heptyloxan-2-one
CID 21247915
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-pentyloxolan-2-one?
The IUPAC name of 5-(4-butoxyphenyl)-3-pentyloxolan-2-one (CID 19786112) is 5-(4-butoxyphenyl)-3-pentyloxolan-2-one.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-pentyloxolan-2-one?
The canonical SMILES for 5-(4-butoxyphenyl)-3-pentyloxolan-2-one is CCCCCC1CC(c2ccc(OCCCC)cc2)OC1=O.
What is the InChIKey of 5-(4-butoxyphenyl)-3-pentyloxolan-2-one?
The InChIKey is ZRIBDZSHOFRCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-7-8-16-14-18(22-19(16)20)15-9-11-17(12-10-15)21-13-6-4-2/h9-12,16,18H,3-8,13-14H2,1-2H3.
What are the key properties of 5-(4-butoxyphenyl)-3-pentyloxolan-2-one?
5-(4-butoxyphenyl)-3-pentyloxolan-2-one has a molecular weight of 304.43 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-3-pentyloxolan-2-one is sourced from PubChem (CID 19786112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).