1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene

C30H46O2 — CID 139693575

IUPAC1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCCC)cc2)cc1
InChIInChI=1S/C30H46O2/c1-4-6-8-10-11-12-13-15-25-32-30-22-20-29(21-23-30)28-18-16-27(17-19-28)26(3)31-24-14-9-7-5-2/h16-23,26H,4-15,24-25H2,1-3H3
InChIKeyMDADXCDCDHULDK-UHFFFAOYSA-N
MW438.70 g/mol
LogP9.53
Rot. Bonds18

About 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene

1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene (PubChem CID 139693575) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
PubChem CID139693575
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCCC)cc2)cc1
InChIInChI=1S/C30H46O2/c1-4-6-8-10-11-12-13-15-25-32-30-22-20-29(21-23-30)28-18-16-27(17-19-28)26(3)31-24-14-9-7-5-2/h16-23,26H,4-15,24-25H2,1-3H3
InChIKeyMDADXCDCDHULDK-UHFFFAOYSA-N
XLogP9.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.53
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-(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-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-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene?
The IUPAC name of 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene (CID 139693575) is 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene?
The canonical SMILES for 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCCC)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene?
The InChIKey is MDADXCDCDHULDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-4-6-8-10-11-12-13-15-25-32-30-22-20-29(21-23-30)28-18-16-27(17-19-28)26(3)31-24-14-9-7-5-2/h16-23,26H,4-15,24-25H2,1-3H3.
What are the key properties of 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene?
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene has a molecular weight of 438.70 g/mol, XLogP of 9.53, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene is sourced from PubChem (CID 139693575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).