cycloheptylmethyl hexanoate

C14H26O2 — CID 54549126

IUPACcycloheptylmethyl hexanoate
SMILESCCCCCC(=O)OCC1CCCCCC1
InChIInChI=1S/C14H26O2/c1-2-3-6-11-14(15)16-12-13-9-7-4-5-8-10-13/h13H,2-12H2,1H3
InChIKeyARANZLHRWXWIFE-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.08
Rot. Bonds6

About cycloheptylmethyl hexanoate

cycloheptylmethyl hexanoate (PubChem CID 54549126) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is cycloheptylmethyl hexanoate.

Molecular Properties

Compound Namecycloheptylmethyl hexanoate
PubChem CID54549126
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namecycloheptylmethyl hexanoate
SMILESCCCCCC(=O)OCC1CCCCCC1
InChIInChI=1S/C14H26O2/c1-2-3-6-11-14(15)16-12-13-9-7-4-5-8-10-13/h13H,2-12H2,1H3
InChIKeyARANZLHRWXWIFE-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.08
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
cyclobutylmethyl octanoate
CID 176885511
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
[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
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284

Frequently Asked Questions

What is the IUPAC name of cycloheptylmethyl hexanoate?
The IUPAC name of cycloheptylmethyl hexanoate (CID 54549126) is cycloheptylmethyl hexanoate.
What is the SMILES notation for cycloheptylmethyl hexanoate?
The canonical SMILES for cycloheptylmethyl hexanoate is CCCCCC(=O)OCC1CCCCCC1.
What is the InChIKey of cycloheptylmethyl hexanoate?
The InChIKey is ARANZLHRWXWIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-2-3-6-11-14(15)16-12-13-9-7-4-5-8-10-13/h13H,2-12H2,1H3.
What are the key properties of cycloheptylmethyl hexanoate?
cycloheptylmethyl hexanoate has a molecular weight of 226.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylmethyl hexanoate is sourced from PubChem (CID 54549126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).