methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate

C14H22O3 — CID 21280339

IUPACmethyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOC1=CCCC=C1
InChIInChI=1S/C14H22O3/c1-14(2,13(15)16-3)10-7-11-17-12-8-5-4-6-9-12/h5,8-9H,4,6-7,10-11H2,1-3H3
InChIKeyHALPKZKCFBQOPC-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.22
Rot. Bonds6

About methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate

methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate (PubChem CID 21280339) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
PubChem CID21280339
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOC1=CCCC=C1
InChIInChI=1S/C14H22O3/c1-14(2,13(15)16-3)10-7-11-17-12-8-5-4-6-9-12/h5,8-9H,4,6-7,10-11H2,1-3H3
InChIKeyHALPKZKCFBQOPC-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate (CID 21280339) is methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOC1=CCCC=C1.
What is the InChIKey of methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate?
The InChIKey is HALPKZKCFBQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-14(2,13(15)16-3)10-7-11-17-12-8-5-4-6-9-12/h5,8-9H,4,6-7,10-11H2,1-3H3.
What are the key properties of methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate?
methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate has a molecular weight of 238.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate is sourced from PubChem (CID 21280339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).