1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate

C28H40O3 — CID 139693790

IUPAC1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-4-6-8-9-10-11-12-22-30-27-20-18-26(19-21-27)25-16-14-24(15-17-25)23(3)31-28(29)13-7-5-2/h14-21,23H,4-13,22H2,1-3H3
InChIKeyZKOBBKBQKXAKKP-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.28
Rot. Bonds15

About 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate

1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate (PubChem CID 139693790) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate.

Molecular Properties

Compound Name1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
PubChem CID139693790
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C28H40O3/c1-4-6-8-9-10-11-12-22-30-27-20-18-26(19-21-27)25-16-14-24(15-17-25)23(3)31-28(29)13-7-5-2/h14-21,23H,4-13,22H2,1-3H3
InChIKeyZKOBBKBQKXAKKP-UHFFFAOYSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.28
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-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-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
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-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate?
The IUPAC name of 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate (CID 139693790) is 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate.
What is the SMILES notation for 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate?
The canonical SMILES for 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate is CCCCCCCCCOc1ccc(-c2ccc(C(C)OC(=O)CCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate?
The InChIKey is ZKOBBKBQKXAKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-4-6-8-9-10-11-12-22-30-27-20-18-26(19-21-27)25-16-14-24(15-17-25)23(3)31-28(29)13-7-5-2/h14-21,23H,4-13,22H2,1-3H3.
What are the key properties of 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate?
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate has a molecular weight of 424.63 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate is sourced from PubChem (CID 139693790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).