(3-methylcyclopentadecen-1-yl) butanoate

C20H36O2 — CID 68818629

IUPAC(3-methylcyclopentadecen-1-yl) butanoate
SMILESCCCC(=O)OC1=CC(C)CCCCCCCCCCCC1
InChIInChI=1S/C20H36O2/c1-3-14-20(21)22-19-16-13-11-9-7-5-4-6-8-10-12-15-18(2)17-19/h17-18H,3-16H2,1-2H3
InChIKeyIGTYABZZLAQCOS-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.54
Rot. Bonds3

About (3-methylcyclopentadecen-1-yl) butanoate

(3-methylcyclopentadecen-1-yl) butanoate (PubChem CID 68818629) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3-methylcyclopentadecen-1-yl) butanoate.

Molecular Properties

Compound Name(3-methylcyclopentadecen-1-yl) butanoate
PubChem CID68818629
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3-methylcyclopentadecen-1-yl) butanoate
SMILESCCCC(=O)OC1=CC(C)CCCCCCCCCCCC1
InChIInChI=1S/C20H36O2/c1-3-14-20(21)22-19-16-13-11-9-7-5-4-6-8-10-12-15-18(2)17-19/h17-18H,3-16H2,1-2H3
InChIKeyIGTYABZZLAQCOS-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclopentadecen-1-yl) butanoate?
The IUPAC name of (3-methylcyclopentadecen-1-yl) butanoate (CID 68818629) is (3-methylcyclopentadecen-1-yl) butanoate.
What is the SMILES notation for (3-methylcyclopentadecen-1-yl) butanoate?
The canonical SMILES for (3-methylcyclopentadecen-1-yl) butanoate is CCCC(=O)OC1=CC(C)CCCCCCCCCCCC1.
What is the InChIKey of (3-methylcyclopentadecen-1-yl) butanoate?
The InChIKey is IGTYABZZLAQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-14-20(21)22-19-16-13-11-9-7-5-4-6-8-10-12-15-18(2)17-19/h17-18H,3-16H2,1-2H3.
What are the key properties of (3-methylcyclopentadecen-1-yl) butanoate?
(3-methylcyclopentadecen-1-yl) butanoate has a molecular weight of 308.51 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopentadecen-1-yl) butanoate is sourced from PubChem (CID 68818629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).