cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate

C14H20O2 — CID 10513133

IUPACcyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1(C(=O)OC2CCCCC2)C=CCC=C1
InChIInChI=1S/C14H20O2/c1-14(10-6-3-7-11-14)13(15)16-12-8-4-2-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyDVWUZQHNHLSYTF-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds2

About cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate

cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 10513133) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate
PubChem CID10513133
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namecyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCC1(C(=O)OC2CCCCC2)C=CCC=C1
InChIInChI=1S/C14H20O2/c1-14(10-6-3-7-11-14)13(15)16-12-8-4-2-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyDVWUZQHNHLSYTF-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate (CID 10513133) is cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate is CC1(C(=O)OC2CCCCC2)C=CCC=C1.
What is the InChIKey of cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is DVWUZQHNHLSYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(10-6-3-7-11-14)13(15)16-12-8-4-2-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-methylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 10513133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).