cyclobutylmethyl octanoate

C13H24O2 — CID 176885511

IUPACcyclobutylmethyl octanoate
SMILESCCCCCCCC(=O)OCC1CCC1
InChIInChI=1S/C13H24O2/c1-2-3-4-5-6-10-13(14)15-11-12-8-7-9-12/h12H,2-11H2,1H3
InChIKeyBSHRAIIADIJLMA-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds8

About cyclobutylmethyl octanoate

cyclobutylmethyl octanoate (PubChem CID 176885511) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is cyclobutylmethyl octanoate.

Molecular Properties

Compound Namecyclobutylmethyl octanoate
PubChem CID176885511
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namecyclobutylmethyl octanoate
SMILESCCCCCCCC(=O)OCC1CCC1
InChIInChI=1S/C13H24O2/c1-2-3-4-5-6-10-13(14)15-11-12-8-7-9-12/h12H,2-11H2,1H3
InChIKeyBSHRAIIADIJLMA-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
cyclobutyl pentadecanoate
CID 46229794
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl octanoate?
The IUPAC name of cyclobutylmethyl octanoate (CID 176885511) is cyclobutylmethyl octanoate.
What is the SMILES notation for cyclobutylmethyl octanoate?
The canonical SMILES for cyclobutylmethyl octanoate is CCCCCCCC(=O)OCC1CCC1.
What is the InChIKey of cyclobutylmethyl octanoate?
The InChIKey is BSHRAIIADIJLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-2-3-4-5-6-10-13(14)15-11-12-8-7-9-12/h12H,2-11H2,1H3.
What are the key properties of cyclobutylmethyl octanoate?
cyclobutylmethyl octanoate has a molecular weight of 212.33 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl octanoate is sourced from PubChem (CID 176885511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).