1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate

C35H54O3 — CID 19763091

IUPAC1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate
SMILESCCCCCCCCCCCCc1ccc(CC(=O)OC(C)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C35H54O3/c1-4-6-8-10-11-12-13-14-15-17-19-31-20-22-32(23-21-31)29-35(36)38-30(3)33-24-26-34(27-25-33)37-28-18-16-9-7-5-2/h20-27,30H,4-19,28-29H2,1-3H3
InChIKeyFLJRHSWBZYGEAD-UHFFFAOYSA-N
MW522.81 g/mol
LogP10.35
Rot. Bonds22

About 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate

1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate (PubChem CID 19763091) has the molecular formula C35H54O3 and a molecular weight of 522.81 g/mol. Its IUPAC name is 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate.

Molecular Properties

Compound Name1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate
PubChem CID19763091
Molecular FormulaC35H54O3
Molecular Weight522.81 g/mol
Exact Mass522.41
IUPAC Name1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate
SMILESCCCCCCCCCCCCc1ccc(CC(=O)OC(C)c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C35H54O3/c1-4-6-8-10-11-12-13-14-15-17-19-31-20-22-32(23-21-31)29-35(36)38-30(3)33-24-26-34(27-25-33)37-28-18-16-9-7-5-2/h20-27,30H,4-19,28-29H2,1-3H3
InChIKeyFLJRHSWBZYGEAD-UHFFFAOYSA-N
XLogP10.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 510.35
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-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
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-dodecoxyphenyl)ethyl carbamate
CID 67909765
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-hexoxy-4-pentylbenzene
CID 54277450
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate?
The IUPAC name of 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate (CID 19763091) is 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate.
What is the SMILES notation for 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate?
The canonical SMILES for 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate is CCCCCCCCCCCCc1ccc(CC(=O)OC(C)c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate?
The InChIKey is FLJRHSWBZYGEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O3/c1-4-6-8-10-11-12-13-14-15-17-19-31-20-22-32(23-21-31)29-35(36)38-30(3)33-24-26-34(27-25-33)37-28-18-16-9-7-5-2/h20-27,30H,4-19,28-29H2,1-3H3.
What are the key properties of 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate?
1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate has a molecular weight of 522.81 g/mol, XLogP of 10.35, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate is sourced from PubChem (CID 19763091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).