5-heptyl-2-(4-heptylphenyl)oxane

C25H42O — CID 21247546

IUPAC5-heptyl-2-(4-heptylphenyl)oxane
SMILESCCCCCCCc1ccc(C2CCC(CCCCCCC)CO2)cc1
InChIInChI=1S/C25H42O/c1-3-5-7-9-11-13-22-15-18-24(19-16-22)25-20-17-23(21-26-25)14-12-10-8-6-4-2/h15-16,18-19,23,25H,3-14,17,20-21H2,1-2H3
InChIKeyPATQQWVNBMZYKR-UHFFFAOYSA-N
MW358.61 g/mol
LogP8.03
Rot. Bonds13

About 5-heptyl-2-(4-heptylphenyl)oxane

5-heptyl-2-(4-heptylphenyl)oxane (PubChem CID 21247546) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is 5-heptyl-2-(4-heptylphenyl)oxane.

Molecular Properties

Compound Name5-heptyl-2-(4-heptylphenyl)oxane
PubChem CID21247546
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name5-heptyl-2-(4-heptylphenyl)oxane
SMILESCCCCCCCc1ccc(C2CCC(CCCCCCC)CO2)cc1
InChIInChI=1S/C25H42O/c1-3-5-7-9-11-13-22-15-18-24(19-16-22)25-20-17-23(21-26-25)14-12-10-8-6-4-2/h15-16,18-19,23,25H,3-14,17,20-21H2,1-2H3
InChIKeyPATQQWVNBMZYKR-UHFFFAOYSA-N
XLogP8.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
4-(5-pentyloxan-2-yl)benzoyl chloride
CID 21247967
5-ethyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]oxane
CID 58620567
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-(4-heptylphenyl)oxane?
The IUPAC name of 5-heptyl-2-(4-heptylphenyl)oxane (CID 21247546) is 5-heptyl-2-(4-heptylphenyl)oxane.
What is the SMILES notation for 5-heptyl-2-(4-heptylphenyl)oxane?
The canonical SMILES for 5-heptyl-2-(4-heptylphenyl)oxane is CCCCCCCc1ccc(C2CCC(CCCCCCC)CO2)cc1.
What is the InChIKey of 5-heptyl-2-(4-heptylphenyl)oxane?
The InChIKey is PATQQWVNBMZYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O/c1-3-5-7-9-11-13-22-15-18-24(19-16-22)25-20-17-23(21-26-25)14-12-10-8-6-4-2/h15-16,18-19,23,25H,3-14,17,20-21H2,1-2H3.
What are the key properties of 5-heptyl-2-(4-heptylphenyl)oxane?
5-heptyl-2-(4-heptylphenyl)oxane has a molecular weight of 358.61 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-(4-heptylphenyl)oxane is sourced from PubChem (CID 21247546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).