cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate

C13H18O2 — CID 19982948

IUPACcyclohexa-1,5-dien-1-yl cyclohexanecarboxylate
SMILESO=C(OC1=CCCC=C1)C1CCCCC1
InChIInChI=1S/C13H18O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h5,9-11H,1-4,6-8H2
InChIKeyVJGKQKFCGFHBOP-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.34
Rot. Bonds2

About cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate

cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate (PubChem CID 19982948) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl cyclohexanecarboxylate
PubChem CID19982948
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namecyclohexa-1,5-dien-1-yl cyclohexanecarboxylate
SMILESO=C(OC1=CCCC=C1)C1CCCCC1
InChIInChI=1S/C13H18O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h5,9-11H,1-4,6-8H2
InChIKeyVJGKQKFCGFHBOP-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate?
The IUPAC name of cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate (CID 19982948) is cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate?
The canonical SMILES for cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate is O=C(OC1=CCCC=C1)C1CCCCC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate?
The InChIKey is VJGKQKFCGFHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h5,9-11H,1-4,6-8H2.
What are the key properties of cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate?
cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate has a molecular weight of 206.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl cyclohexanecarboxylate is sourced from PubChem (CID 19982948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).