cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate

C14H22O2 — CID 66696550

IUPACcyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
SMILESO=C(OCC1CC=CCC1)C1CCCCC1
InChIInChI=1S/C14H22O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1,3,12-13H,2,4-11H2
InChIKeyNJWFEHJZZDZRIX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds3

About cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate

cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate (PubChem CID 66696550) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
PubChem CID66696550
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namecyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
SMILESO=C(OCC1CC=CCC1)C1CCCCC1
InChIInChI=1S/C14H22O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1,3,12-13H,2,4-11H2
InChIKeyNJWFEHJZZDZRIX-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
cyclohex-3-en-1-ylmethyl 1-(cyclopropanecarbonyl)piperidine-3-carboxylate
CID 60612232
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 91700489
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 91700492
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
methyl cyclohexanecarboxylate;methyl cyclohex-3-ene-1-carboxylate;molecular hydrogen
CID 159841486
N-(cyclohex-3-en-1-ylmethyl)-1-cyclohexylmethanamine
CID 43215811
cyclohex-3-en-1-ylmethyl 2-isocyanoprop-2-enoate
CID 140768451
cyclohex-3-en-1-ylmethanol;cyclohex-3-en-1-ylmethyl 2-hydroxyacetate;methyl 2-hydroxyacetate
CID 158577027
cyclohex-3-en-1-ylmethyl 2,2-dimethyl-3-methylsulfanylpropanoate
CID 119037854
cyclopentylmethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525664

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate?
The IUPAC name of cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate (CID 66696550) is cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate is O=C(OCC1CC=CCC1)C1CCCCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate?
The InChIKey is NJWFEHJZZDZRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1,3,12-13H,2,4-11H2.
What are the key properties of cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate?
cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate is sourced from PubChem (CID 66696550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).