1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate

C36H48O3 — CID 139693494

IUPAC1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C36H48O3/c1-4-6-8-10-11-12-13-19-36(37)39-29(3)30-20-22-31(23-21-30)34-17-14-15-18-35(34)32-24-26-33(27-25-32)38-28-16-9-7-5-2/h14-15,17-18,20-27,29H,4-13,16,19,28H2,1-3H3
InChIKeySCWYVPCGRUCGFL-UHFFFAOYSA-N
MW528.78 g/mol
LogP10.72
Rot. Bonds18

About 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate

1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate (PubChem CID 139693494) has the molecular formula C36H48O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate.

Molecular Properties

Compound Name1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate
PubChem CID139693494
Molecular FormulaC36H48O3
Molecular Weight528.78 g/mol
Exact Mass528.36
IUPAC Name1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate
SMILESCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C36H48O3/c1-4-6-8-10-11-12-13-19-36(37)39-29(3)30-20-22-31(23-21-30)34-17-14-15-18-35(34)32-24-26-33(27-25-32)38-28-16-9-7-5-2/h14-15,17-18,20-27,29H,4-13,16,19,28H2,1-3H3
InChIKeySCWYVPCGRUCGFL-UHFFFAOYSA-N
XLogP10.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 510.72
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-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
CID 139693837
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 tetradecanoate
CID 139693438
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
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-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate?
The IUPAC name of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate (CID 139693494) is 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate.
What is the SMILES notation for 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate?
The canonical SMILES for 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate is CCCCCCCCCC(=O)OC(C)c1ccc(-c2ccccc2-c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate?
The InChIKey is SCWYVPCGRUCGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3/c1-4-6-8-10-11-12-13-19-36(37)39-29(3)30-20-22-31(23-21-30)34-17-14-15-18-35(34)32-24-26-33(27-25-32)38-28-16-9-7-5-2/h14-15,17-18,20-27,29H,4-13,16,19,28H2,1-3H3.
What are the key properties of 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate?
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate has a molecular weight of 528.78 g/mol, XLogP of 10.72, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl decanoate is sourced from PubChem (CID 139693494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).