5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one

C26H34O3 — CID 19786108

IUPAC5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
SMILESCCCCCCC1CC(c2ccc(-c3ccc(OCCCC)cc3)cc2)OC1=O
InChIInChI=1S/C26H34O3/c1-3-5-7-8-9-23-19-25(29-26(23)27)22-12-10-20(11-13-22)21-14-16-24(17-15-21)28-18-6-4-2/h10-17,23,25H,3-9,18-19H2,1-2H3
InChIKeyUQDROQOAXRKJDQ-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.11
Rot. Bonds11

About 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one

5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one (PubChem CID 19786108) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one.

Molecular Properties

Compound Name5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
PubChem CID19786108
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
SMILESCCCCCCC1CC(c2ccc(-c3ccc(OCCCC)cc3)cc2)OC1=O
InChIInChI=1S/C26H34O3/c1-3-5-7-8-9-23-19-25(29-26(23)27)22-12-10-20(11-13-22)21-14-16-24(17-15-21)28-18-6-4-2/h10-17,23,25H,3-9,18-19H2,1-2H3
InChIKeyUQDROQOAXRKJDQ-UHFFFAOYSA-N
XLogP7.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.11
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

3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
CID 19786135
5-(4-butoxyphenyl)-3-pentyloxolan-2-one
CID 19786112
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
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
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
6-(4-ethylphenyl)-3-heptyloxan-2-one
CID 21247915
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one?
The IUPAC name of 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one (CID 19786108) is 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one.
What is the SMILES notation for 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one?
The canonical SMILES for 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one is CCCCCCC1CC(c2ccc(-c3ccc(OCCCC)cc3)cc2)OC1=O.
What is the InChIKey of 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one?
The InChIKey is UQDROQOAXRKJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-3-5-7-8-9-23-19-25(29-26(23)27)22-12-10-20(11-13-22)21-14-16-24(17-15-21)28-18-6-4-2/h10-17,23,25H,3-9,18-19H2,1-2H3.
What are the key properties of 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one?
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one has a molecular weight of 394.56 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one is sourced from PubChem (CID 19786108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).