(4-decylphenyl) acetate

C18H28O2 — CID 57064765

IUPAC(4-decylphenyl) acetate
SMILESCCCCCCCCCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)20-16(2)19/h12-15H,3-11H2,1-2H3
InChIKeyFEGBUIQECXWIIW-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.30
Rot. Bonds10

About (4-decylphenyl) acetate

(4-decylphenyl) acetate (PubChem CID 57064765) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4-decylphenyl) acetate.

Molecular Properties

Compound Name(4-decylphenyl) acetate
PubChem CID57064765
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4-decylphenyl) acetate
SMILESCCCCCCCCCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)20-16(2)19/h12-15H,3-11H2,1-2H3
InChIKeyFEGBUIQECXWIIW-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-octylnaphthalen-2-yl) acetate
CID 23026286
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) methyl carbonate
CID 118690238
(4-hexadecylphenyl) dodecanoate
CID 70230954
methyl (4-octylphenyl) carbonate
CID 118690298
butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
ethyl (4-pentylphenyl) carbonate
CID 118690159
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555

Frequently Asked Questions

What is the IUPAC name of (4-decylphenyl) acetate?
The IUPAC name of (4-decylphenyl) acetate (CID 57064765) is (4-decylphenyl) acetate.
What is the SMILES notation for (4-decylphenyl) acetate?
The canonical SMILES for (4-decylphenyl) acetate is CCCCCCCCCCc1ccc(OC(C)=O)cc1.
What is the InChIKey of (4-decylphenyl) acetate?
The InChIKey is FEGBUIQECXWIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)20-16(2)19/h12-15H,3-11H2,1-2H3.
What are the key properties of (4-decylphenyl) acetate?
(4-decylphenyl) acetate has a molecular weight of 276.42 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decylphenyl) acetate is sourced from PubChem (CID 57064765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).