1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene

C36H58O2 — CID 139693484

IUPAC1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H58O2/c1-4-6-8-10-12-13-14-15-16-17-19-20-30-37-32(3)33-22-24-34(25-23-33)35-26-28-36(29-27-35)38-31-21-18-11-9-7-5-2/h22-29,32H,4-21,30-31H2,1-3H3
InChIKeyYPXVKFQSPYAVRB-UHFFFAOYSA-N
MW522.86 g/mol
LogP11.87
Rot. Bonds24

About 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene

1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene (PubChem CID 139693484) has the molecular formula C36H58O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
PubChem CID139693484
Molecular FormulaC36H58O2
Molecular Weight522.86 g/mol
Exact Mass522.44
IUPAC Name1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H58O2/c1-4-6-8-10-12-13-14-15-16-17-19-20-30-37-32(3)33-22-24-34(25-23-33)35-26-28-36(29-27-35)38-31-21-18-11-9-7-5-2/h22-29,32H,4-21,30-31H2,1-3H3
InChIKeyYPXVKFQSPYAVRB-UHFFFAOYSA-N
XLogP11.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
1-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
CID 139694022
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139693934
1-(1-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-(1-butoxyethyl)-4-(4-heptoxyphenyl)benzene
CID 139693505
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
CID 139694064
1-(1-decoxyethyl)-4-(4-hexoxyphenyl)benzene
CID 139693548
1-(1-pentoxyethyl)-4-(4-tridecoxyphenyl)benzene
CID 139693623
1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693864

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene?
The IUPAC name of 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene (CID 139693484) is 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene?
The canonical SMILES for 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene is CCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene?
The InChIKey is YPXVKFQSPYAVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O2/c1-4-6-8-10-12-13-14-15-16-17-19-20-30-37-32(3)33-22-24-34(25-23-33)35-26-28-36(29-27-35)38-31-21-18-11-9-7-5-2/h22-29,32H,4-21,30-31H2,1-3H3.
What are the key properties of 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene?
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene has a molecular weight of 522.86 g/mol, XLogP of 11.87, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene is sourced from PubChem (CID 139693484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).