1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate

C46H68O3 — CID 139693837

IUPAC1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H68O3/c1-4-6-8-10-12-14-15-16-18-20-22-26-38-48-43-36-34-42(35-37-43)45-28-25-24-27-44(45)41-32-30-40(31-33-41)39(3)49-46(47)29-23-21-19-17-13-11-9-7-5-2/h24-25,27-28,30-37,39H,4-23,26,29,38H2,1-3H3
InChIKeyKKRVYXHGQSBFOK-UHFFFAOYSA-N
MW669.05 g/mol
LogP14.63
Rot. Bonds28

About 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate

1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate (PubChem CID 139693837) has the molecular formula C46H68O3 and a molecular weight of 669.05 g/mol. Its IUPAC name is 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate.

Molecular Properties

Compound Name1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
PubChem CID139693837
Molecular FormulaC46H68O3
Molecular Weight669.05 g/mol
Exact Mass668.52
IUPAC Name1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H68O3/c1-4-6-8-10-12-14-15-16-18-20-22-26-38-48-43-36-34-42(35-37-43)45-28-25-24-27-44(45)41-32-30-40(31-33-41)39(3)49-46(47)29-23-21-19-17-13-11-9-7-5-2/h24-25,27-28,30-37,39H,4-23,26,29,38H2,1-3H3
InChIKeyKKRVYXHGQSBFOK-UHFFFAOYSA-N
XLogP14.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 514.63
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-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl pentadecanoate
CID 139693861
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210
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-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693656
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl pentanoate
CID 139693520
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate?
The IUPAC name of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate (CID 139693837) is 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate.
What is the SMILES notation for 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate?
The canonical SMILES for 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate is CCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC(=O)CCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate?
The InChIKey is KKRVYXHGQSBFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68O3/c1-4-6-8-10-12-14-15-16-18-20-22-26-38-48-43-36-34-42(35-37-43)45-28-25-24-27-44(45)41-32-30-40(31-33-41)39(3)49-46(47)29-23-21-19-17-13-11-9-7-5-2/h24-25,27-28,30-37,39H,4-23,26,29,38H2,1-3H3.
What are the key properties of 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate?
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate has a molecular weight of 669.05 g/mol, XLogP of 14.63, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate is sourced from PubChem (CID 139693837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).