2-(4-heptylphenyl)-5-hexyloxane

C24H40O — CID 21247717

IUPAC2-(4-heptylphenyl)-5-hexyloxane
SMILESCCCCCCCc1ccc(C2CCC(CCCCCC)CO2)cc1
InChIInChI=1S/C24H40O/c1-3-5-7-9-11-12-21-14-17-23(18-15-21)24-19-16-22(20-25-24)13-10-8-6-4-2/h14-15,17-18,22,24H,3-13,16,19-20H2,1-2H3
InChIKeyUGWUJWCBGYLOIQ-UHFFFAOYSA-N
MW344.58 g/mol
LogP7.64
Rot. Bonds12

About 2-(4-heptylphenyl)-5-hexyloxane

2-(4-heptylphenyl)-5-hexyloxane (PubChem CID 21247717) has the molecular formula C24H40O and a molecular weight of 344.58 g/mol. Its IUPAC name is 2-(4-heptylphenyl)-5-hexyloxane.

Molecular Properties

Compound Name2-(4-heptylphenyl)-5-hexyloxane
PubChem CID21247717
Molecular FormulaC24H40O
Molecular Weight344.58 g/mol
Exact Mass344.31
IUPAC Name2-(4-heptylphenyl)-5-hexyloxane
SMILESCCCCCCCc1ccc(C2CCC(CCCCCC)CO2)cc1
InChIInChI=1S/C24H40O/c1-3-5-7-9-11-12-21-14-17-23(18-15-21)24-19-16-22(20-25-24)13-10-8-6-4-2/h14-15,17-18,22,24H,3-13,16,19-20H2,1-2H3
InChIKeyUGWUJWCBGYLOIQ-UHFFFAOYSA-N
XLogP7.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 57.64
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

5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
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 2-(4-heptylphenyl)-5-hexyloxane?
The IUPAC name of 2-(4-heptylphenyl)-5-hexyloxane (CID 21247717) is 2-(4-heptylphenyl)-5-hexyloxane.
What is the SMILES notation for 2-(4-heptylphenyl)-5-hexyloxane?
The canonical SMILES for 2-(4-heptylphenyl)-5-hexyloxane is CCCCCCCc1ccc(C2CCC(CCCCCC)CO2)cc1.
What is the InChIKey of 2-(4-heptylphenyl)-5-hexyloxane?
The InChIKey is UGWUJWCBGYLOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O/c1-3-5-7-9-11-12-21-14-17-23(18-15-21)24-19-16-22(20-25-24)13-10-8-6-4-2/h14-15,17-18,22,24H,3-13,16,19-20H2,1-2H3.
What are the key properties of 2-(4-heptylphenyl)-5-hexyloxane?
2-(4-heptylphenyl)-5-hexyloxane has a molecular weight of 344.58 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylphenyl)-5-hexyloxane is sourced from PubChem (CID 21247717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).