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

C30H44O3 — CID 139694035

IUPAC1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C30H44O3/c1-4-6-8-9-10-11-12-13-14-15-30(31)33-25(3)26-16-18-27(19-17-26)28-20-22-29(23-21-28)32-24-7-5-2/h16-23,25H,4-15,24H2,1-3H3
InChIKeyCXYSHJAVVJMQRQ-UHFFFAOYSA-N
MW452.68 g/mol
LogP9.06
Rot. Bonds17

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

1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate (PubChem CID 139694035) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate.

Molecular Properties

Compound Name1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
PubChem CID139694035
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C30H44O3/c1-4-6-8-9-10-11-12-13-14-15-30(31)33-25(3)26-16-18-27(19-17-26)28-20-22-29(23-21-28)32-24-7-5-2/h16-23,25H,4-15,24H2,1-3H3
InChIKeyCXYSHJAVVJMQRQ-UHFFFAOYSA-N
XLogP9.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 59.06
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-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
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-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate?
The IUPAC name of 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate (CID 139694035) is 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate.
What is the SMILES notation for 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate?
The canonical SMILES for 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate is CCCCCCCCCCCC(=O)OC(C)c1ccc(-c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate?
The InChIKey is CXYSHJAVVJMQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-4-6-8-9-10-11-12-13-14-15-30(31)33-25(3)26-16-18-27(19-17-26)28-20-22-29(23-21-28)32-24-7-5-2/h16-23,25H,4-15,24H2,1-3H3.
What are the key properties of 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate?
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate has a molecular weight of 452.68 g/mol, XLogP of 9.06, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate is sourced from PubChem (CID 139694035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).