cycloheptylmethyl tridecanoate

C21H40O2 — CID 54548120

IUPACcycloheptylmethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCC1CCCCCC1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-15-18-21(22)23-19-20-16-13-11-12-14-17-20/h20H,2-19H2,1H3
InChIKeyMTPOIIXRGDRGCF-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.81
Rot. Bonds13

About cycloheptylmethyl tridecanoate

cycloheptylmethyl tridecanoate (PubChem CID 54548120) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is cycloheptylmethyl tridecanoate.

Molecular Properties

Compound Namecycloheptylmethyl tridecanoate
PubChem CID54548120
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namecycloheptylmethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCC1CCCCCC1
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-15-18-21(22)23-19-20-16-13-11-12-14-17-20/h20H,2-19H2,1H3
InChIKeyMTPOIIXRGDRGCF-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.81
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 hexanoate
CID 54549126
cyclobutylmethyl octanoate
CID 176885511
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
spiro[5.5]undecan-5-ylmethyl octadecanoate
CID 22759869
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
CID 157403985

Frequently Asked Questions

What is the IUPAC name of cycloheptylmethyl tridecanoate?
The IUPAC name of cycloheptylmethyl tridecanoate (CID 54548120) is cycloheptylmethyl tridecanoate.
What is the SMILES notation for cycloheptylmethyl tridecanoate?
The canonical SMILES for cycloheptylmethyl tridecanoate is CCCCCCCCCCCCC(=O)OCC1CCCCCC1.
What is the InChIKey of cycloheptylmethyl tridecanoate?
The InChIKey is MTPOIIXRGDRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-15-18-21(22)23-19-20-16-13-11-12-14-17-20/h20H,2-19H2,1H3.
What are the key properties of cycloheptylmethyl tridecanoate?
cycloheptylmethyl tridecanoate has a molecular weight of 324.55 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylmethyl tridecanoate is sourced from PubChem (CID 54548120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).