1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate

C31H46O3 — CID 139693483

IUPAC1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C31H46O3/c1-4-6-8-9-10-11-12-13-14-16-31(32)34-26(3)27-17-19-28(20-18-27)29-21-23-30(24-22-29)33-25-15-7-5-2/h17-24,26H,4-16,25H2,1-3H3
InChIKeyHVEKOECZGRRQDG-UHFFFAOYSA-N
MW466.71 g/mol
LogP9.45
Rot. Bonds18

About 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate

1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate (PubChem CID 139693483) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate.

Molecular Properties

Compound Name1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
PubChem CID139693483
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C31H46O3/c1-4-6-8-9-10-11-12-13-14-16-31(32)34-26(3)27-17-19-28(20-18-27)29-21-23-30(24-22-29)33-25-15-7-5-2/h17-24,26H,4-16,25H2,1-3H3
InChIKeyHVEKOECZGRRQDG-UHFFFAOYSA-N
XLogP9.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 59.45
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-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
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-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-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate?
The IUPAC name of 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate (CID 139693483) is 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate.
What is the SMILES notation for 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate?
The canonical SMILES for 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate is CCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate?
The InChIKey is HVEKOECZGRRQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-4-6-8-9-10-11-12-13-14-16-31(32)34-26(3)27-17-19-28(20-18-27)29-21-23-30(24-22-29)33-25-15-7-5-2/h17-24,26H,4-16,25H2,1-3H3.
What are the key properties of 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate?
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate has a molecular weight of 466.71 g/mol, XLogP of 9.45, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate is sourced from PubChem (CID 139693483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).