1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene

C34H54O2 — CID 139694064

IUPAC1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C34H54O2/c1-4-6-8-10-11-12-13-14-15-17-18-28-35-30(3)31-20-22-32(23-21-31)33-24-26-34(27-25-33)36-29-19-16-9-7-5-2/h20-27,30H,4-19,28-29H2,1-3H3
InChIKeyNJLGUYNUGNKOKC-UHFFFAOYSA-N
MW494.80 g/mol
LogP11.09
Rot. Bonds22

About 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene

1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene (PubChem CID 139694064) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
PubChem CID139694064
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene
SMILESCCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C34H54O2/c1-4-6-8-10-11-12-13-14-15-17-18-28-35-30(3)31-20-22-32(23-21-31)33-24-26-34(27-25-33)36-29-19-16-9-7-5-2/h20-27,30H,4-19,28-29H2,1-3H3
InChIKeyNJLGUYNUGNKOKC-UHFFFAOYSA-N
XLogP11.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 511.09
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-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-(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-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene?
The IUPAC name of 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene (CID 139694064) is 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene?
The canonical SMILES for 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene is CCCCCCCCCCCCCOC(C)c1ccc(-c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene?
The InChIKey is NJLGUYNUGNKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O2/c1-4-6-8-10-11-12-13-14-15-17-18-28-35-30(3)31-20-22-32(23-21-31)33-24-26-34(27-25-33)36-29-19-16-9-7-5-2/h20-27,30H,4-19,28-29H2,1-3H3.
What are the key properties of 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene?
1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene has a molecular weight of 494.80 g/mol, XLogP of 11.09, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[4-(1-tridecoxyethyl)phenyl]benzene is sourced from PubChem (CID 139694064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).