1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate

C38H60O3 — CID 139693507

IUPAC1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H60O3/c1-4-6-8-10-12-14-15-16-18-20-22-32-40-37-30-28-36(29-31-37)35-26-24-34(25-27-35)33(3)41-38(39)23-21-19-17-13-11-9-7-5-2/h24-31,33H,4-23,32H2,1-3H3
InChIKeyPFHCPYOJGSQXJO-UHFFFAOYSA-N
MW564.90 g/mol
LogP12.18
Rot. Bonds25

About 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate

1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate (PubChem CID 139693507) has the molecular formula C38H60O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate.

Molecular Properties

Compound Name1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
PubChem CID139693507
Molecular FormulaC38H60O3
Molecular Weight564.90 g/mol
Exact Mass564.45
IUPAC Name1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
SMILESCCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H60O3/c1-4-6-8-10-12-14-15-16-18-20-22-32-40-37-30-28-36(29-31-37)35-26-24-34(25-27-35)33(3)41-38(39)23-21-19-17-13-11-9-7-5-2/h24-31,33H,4-23,32H2,1-3H3
InChIKeyPFHCPYOJGSQXJO-UHFFFAOYSA-N
XLogP12.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
CID 139693861
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
CID 139693837
1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
CID 139693777
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate
CID 139693494
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate?
The IUPAC name of 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate (CID 139693507) is 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate.
What is the SMILES notation for 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate?
The canonical SMILES for 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate is CCCCCCCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate?
The InChIKey is PFHCPYOJGSQXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O3/c1-4-6-8-10-12-14-15-16-18-20-22-32-40-37-30-28-36(29-31-37)35-26-24-34(25-27-35)33(3)41-38(39)23-21-19-17-13-11-9-7-5-2/h24-31,33H,4-23,32H2,1-3H3.
What are the key properties of 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate?
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate has a molecular weight of 564.90 g/mol, XLogP of 12.18, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate is sourced from PubChem (CID 139693507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).