cyclododecyl 4-phenylbutanoate

C22H34O2 — CID 23159480

IUPACcyclododecyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC1CCCCCCCCCCC1
InChIInChI=1S/C22H34O2/c23-22(19-13-16-20-14-9-8-10-15-20)24-21-17-11-6-4-2-1-3-5-7-12-18-21/h8-10,14-15,21H,1-7,11-13,16-19H2
InChIKeyIOGNZZZYUMMUSC-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.23
Rot. Bonds5

About cyclododecyl 4-phenylbutanoate

cyclododecyl 4-phenylbutanoate (PubChem CID 23159480) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is cyclododecyl 4-phenylbutanoate.

Molecular Properties

Compound Namecyclododecyl 4-phenylbutanoate
PubChem CID23159480
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Namecyclododecyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC1CCCCCCCCCCC1
InChIInChI=1S/C22H34O2/c23-22(19-13-16-20-14-9-8-10-15-20)24-21-17-11-6-4-2-1-3-5-7-12-18-21/h8-10,14-15,21H,1-7,11-13,16-19H2
InChIKeyIOGNZZZYUMMUSC-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
dicyclohexyl pentanedioate
CID 15593941
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
cyclooctyl 2-hydroxyimino-12-phenyldodecanoate
CID 154139161
(4-hydroxycyclohexyl) 3-phenylpropanoate
CID 132584936
cyclohexyl 3-(4-hydroxyphenyl)propanoate
CID 13086547
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane
CID 142108060
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 4-phenylbutanoate?
The IUPAC name of cyclododecyl 4-phenylbutanoate (CID 23159480) is cyclododecyl 4-phenylbutanoate.
What is the SMILES notation for cyclododecyl 4-phenylbutanoate?
The canonical SMILES for cyclododecyl 4-phenylbutanoate is O=C(CCCc1ccccc1)OC1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyl 4-phenylbutanoate?
The InChIKey is IOGNZZZYUMMUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c23-22(19-13-16-20-14-9-8-10-15-20)24-21-17-11-6-4-2-1-3-5-7-12-18-21/h8-10,14-15,21H,1-7,11-13,16-19H2.
What are the key properties of cyclododecyl 4-phenylbutanoate?
cyclododecyl 4-phenylbutanoate has a molecular weight of 330.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 4-phenylbutanoate is sourced from PubChem (CID 23159480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).