1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene

C33H52O2 — CID 139693934

IUPAC1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCC)cc2)cc1
InChIInChI=1S/C33H52O2/c1-4-6-8-9-10-11-12-13-14-15-16-18-28-35-33-25-23-32(24-26-33)31-21-19-30(20-22-31)29(3)34-27-17-7-5-2/h19-26,29H,4-18,27-28H2,1-3H3
InChIKeyUBTKFLLCUKXXGT-UHFFFAOYSA-N
MW480.78 g/mol
LogP10.70
Rot. Bonds21

About 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene

1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene (PubChem CID 139693934) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene.

Molecular Properties

Compound Name1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
PubChem CID139693934
Molecular FormulaC33H52O2
Molecular Weight480.78 g/mol
Exact Mass480.40
IUPAC Name1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCC)cc2)cc1
InChIInChI=1S/C33H52O2/c1-4-6-8-9-10-11-12-13-14-15-16-18-28-35-33-25-23-32(24-26-33)31-21-19-30(20-22-31)29(3)34-27-17-7-5-2/h19-26,29H,4-18,27-28H2,1-3H3
InChIKeyUBTKFLLCUKXXGT-UHFFFAOYSA-N
XLogP10.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 510.70
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-decoxyethyl)-4-(4-tetradecoxyphenyl)benzene
CID 139694062
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
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-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene?
The IUPAC name of 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene (CID 139693934) is 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene.
What is the SMILES notation for 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene?
The canonical SMILES for 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene is CCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCC)cc2)cc1.
What is the InChIKey of 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene?
The InChIKey is UBTKFLLCUKXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O2/c1-4-6-8-9-10-11-12-13-14-15-16-18-28-35-33-25-23-32(24-26-33)31-21-19-30(20-22-31)29(3)34-27-17-7-5-2/h19-26,29H,4-18,27-28H2,1-3H3.
What are the key properties of 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene?
1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene has a molecular weight of 480.78 g/mol, XLogP of 10.70, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentoxyethyl)-4-(4-tetradecoxyphenyl)benzene is sourced from PubChem (CID 139693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).