1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene

C27H40O2 — CID 139693864

IUPAC1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
SMILESCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C27H40O2/c1-4-6-7-8-9-10-11-12-22-28-23(3)24-13-15-25(16-14-24)26-17-19-27(20-18-26)29-21-5-2/h13-20,23H,4-12,21-22H2,1-3H3
InChIKeyIHQJTDBGDOUDGQ-UHFFFAOYSA-N
MW396.62 g/mol
LogP8.36
Rot. Bonds15

About 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene

1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene (PubChem CID 139693864) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
PubChem CID139693864
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene
SMILESCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C27H40O2/c1-4-6-7-8-9-10-11-12-22-28-23(3)24-13-15-25(16-14-24)26-17-19-27(20-18-26)29-21-5-2/h13-20,23H,4-12,21-22H2,1-3H3
InChIKeyIHQJTDBGDOUDGQ-UHFFFAOYSA-N
XLogP8.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.36
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-(1-nonoxyethyl)-4-(4-propoxyphenyl)benzene
CID 139693595
1-butoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693996
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-nonoxy-4-[4-(1-nonoxyethyl)phenyl]benzene
CID 139693545
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene?
The IUPAC name of 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene (CID 139693864) is 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene is CCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCC)cc2)cc1.
What is the InChIKey of 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene?
The InChIKey is IHQJTDBGDOUDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-4-6-7-8-9-10-11-12-22-28-23(3)24-13-15-25(16-14-24)26-17-19-27(20-18-26)29-21-5-2/h13-20,23H,4-12,21-22H2,1-3H3.
What are the key properties of 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene?
1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene has a molecular weight of 396.62 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-decoxyethyl)-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 139693864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).