1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene

C38H62O2 — CID 139694022

IUPAC1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H62O2/c1-4-6-8-10-12-14-16-18-20-22-32-39-34(3)35-24-26-36(27-25-35)37-28-30-38(31-29-37)40-33-23-21-19-17-15-13-11-9-7-5-2/h24-31,34H,4-23,32-33H2,1-3H3
InChIKeyWZAHPZXNOWBHBM-UHFFFAOYSA-N
MW550.91 g/mol
LogP12.65
Rot. Bonds26

About 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene

1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene (PubChem CID 139694022) has the molecular formula C38H62O2 and a molecular weight of 550.91 g/mol. Its IUPAC name is 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
PubChem CID139694022
Molecular FormulaC38H62O2
Molecular Weight550.91 g/mol
Exact Mass550.47
IUPAC Name1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H62O2/c1-4-6-8-10-12-14-16-18-20-22-32-39-34(3)35-24-26-36(27-25-35)37-28-30-38(31-29-37)40-33-23-21-19-17-15-13-11-9-7-5-2/h24-31,34H,4-23,32-33H2,1-3H3
InChIKeyWZAHPZXNOWBHBM-UHFFFAOYSA-N
XLogP12.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 512.65
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-(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-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene?
The IUPAC name of 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene (CID 139694022) is 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene?
The canonical SMILES for 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene is CCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene?
The InChIKey is WZAHPZXNOWBHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O2/c1-4-6-8-10-12-14-16-18-20-22-32-39-34(3)35-24-26-36(27-25-35)37-28-30-38(31-29-37)40-33-23-21-19-17-15-13-11-9-7-5-2/h24-31,34H,4-23,32-33H2,1-3H3.
What are the key properties of 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene?
1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene has a molecular weight of 550.91 g/mol, XLogP of 12.65, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[4-(1-dodecoxyethyl)phenyl]benzene is sourced from PubChem (CID 139694022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).