butyl cyclohexa-1,3-diene-1-carboxylate

C11H16O2 — CID 58743894

IUPACbutyl cyclohexa-1,3-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CC=CCC1
InChIInChI=1S/C11H16O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyMPOUJKQFBFWRKD-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds4

About butyl cyclohexa-1,3-diene-1-carboxylate

butyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 58743894) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is butyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namebutyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID58743894
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namebutyl cyclohexa-1,3-diene-1-carboxylate
SMILESCCCCOC(=O)C1=CC=CCC1
InChIInChI=1S/C11H16O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyMPOUJKQFBFWRKD-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of butyl cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of butyl cyclohexa-1,3-diene-1-carboxylate (CID 58743894) is butyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for butyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for butyl cyclohexa-1,3-diene-1-carboxylate is CCCCOC(=O)C1=CC=CCC1.
What is the InChIKey of butyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MPOUJKQFBFWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,7H,2-3,6,8-9H2,1H3.
What are the key properties of butyl cyclohexa-1,3-diene-1-carboxylate?
butyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 58743894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).