1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene

C37H60O2 — CID 139693522

IUPAC1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
SMILESCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H60O2/c1-4-6-8-10-12-14-16-17-19-21-31-38-33(3)34-23-25-35(26-24-34)36-27-29-37(30-28-36)39-32-22-20-18-15-13-11-9-7-5-2/h23-30,33H,4-22,31-32H2,1-3H3
InChIKeyCRFUWVATFPOCCV-UHFFFAOYSA-N
MW536.89 g/mol
LogP12.26
Rot. Bonds25

About 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene

1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene (PubChem CID 139693522) has the molecular formula C37H60O2 and a molecular weight of 536.89 g/mol. Its IUPAC name is 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene.

Molecular Properties

Compound Name1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
PubChem CID139693522
Molecular FormulaC37H60O2
Molecular Weight536.89 g/mol
Exact Mass536.46
IUPAC Name1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
SMILESCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H60O2/c1-4-6-8-10-12-14-16-17-19-21-31-38-33(3)34-23-25-35(26-24-34)36-27-29-37(30-28-36)39-32-22-20-18-15-13-11-9-7-5-2/h23-30,33H,4-22,31-32H2,1-3H3
InChIKeyCRFUWVATFPOCCV-UHFFFAOYSA-N
XLogP12.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 512.26
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-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-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene?
The IUPAC name of 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene (CID 139693522) is 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene.
What is the SMILES notation for 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene?
The canonical SMILES for 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene is CCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene?
The InChIKey is CRFUWVATFPOCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O2/c1-4-6-8-10-12-14-16-17-19-21-31-38-33(3)34-23-25-35(26-24-34)36-27-29-37(30-28-36)39-32-22-20-18-15-13-11-9-7-5-2/h23-30,33H,4-22,31-32H2,1-3H3.
What are the key properties of 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene?
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene has a molecular weight of 536.89 g/mol, XLogP of 12.26, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene is sourced from PubChem (CID 139693522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).