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

C26H44O — CID 21247893

IUPAC2-heptyl-5-(4-octylphenyl)oxane
SMILESCCCCCCCCc1ccc(C2CCC(CCCCCCC)OC2)cc1
InChIInChI=1S/C26H44O/c1-3-5-7-9-11-12-14-23-16-18-24(19-17-23)25-20-21-26(27-22-25)15-13-10-8-6-4-2/h16-19,25-26H,3-15,20-22H2,1-2H3
InChIKeyOBMYIRUZZDNBFF-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.21
Rot. Bonds14

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

2-heptyl-5-(4-octylphenyl)oxane (PubChem CID 21247893) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 2-heptyl-5-(4-octylphenyl)oxane.

Molecular Properties

Compound Name2-heptyl-5-(4-octylphenyl)oxane
PubChem CID21247893
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name2-heptyl-5-(4-octylphenyl)oxane
SMILESCCCCCCCCc1ccc(C2CCC(CCCCCCC)OC2)cc1
InChIInChI=1S/C26H44O/c1-3-5-7-9-11-12-14-23-16-18-24(19-17-23)25-20-21-26(27-22-25)15-13-10-8-6-4-2/h16-19,25-26H,3-15,20-22H2,1-2H3
InChIKeyOBMYIRUZZDNBFF-UHFFFAOYSA-N
XLogP8.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.21
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-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
5-(4-methylphenyl)-2-pentyloxane
CID 21248084
2-octyl-5-(4-phenylphenyl)oxane
CID 21247738
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
CID 21248010
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
5-[4-[2-(4-methoxycyclohexyl)ethyl]phenyl]-2-propyloxane
CID 58620495
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-(4-octylphenyl)oxane?
The IUPAC name of 2-heptyl-5-(4-octylphenyl)oxane (CID 21247893) is 2-heptyl-5-(4-octylphenyl)oxane.
What is the SMILES notation for 2-heptyl-5-(4-octylphenyl)oxane?
The canonical SMILES for 2-heptyl-5-(4-octylphenyl)oxane is CCCCCCCCc1ccc(C2CCC(CCCCCCC)OC2)cc1.
What is the InChIKey of 2-heptyl-5-(4-octylphenyl)oxane?
The InChIKey is OBMYIRUZZDNBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-3-5-7-9-11-12-14-23-16-18-24(19-17-23)25-20-21-26(27-22-25)15-13-10-8-6-4-2/h16-19,25-26H,3-15,20-22H2,1-2H3.
What are the key properties of 2-heptyl-5-(4-octylphenyl)oxane?
2-heptyl-5-(4-octylphenyl)oxane has a molecular weight of 372.64 g/mol, XLogP of 8.21, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-(4-octylphenyl)oxane is sourced from PubChem (CID 21247893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).