1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene

C15H26O2 — CID 167213979

IUPAC1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene
SMILESCC(C)CC(C)OCOCCC1=CC=CCC1
InChIInChI=1S/C15H26O2/c1-13(2)11-14(3)17-12-16-10-9-15-7-5-4-6-8-15/h4-5,7,13-14H,6,8-12H2,1-3H3
InChIKeyRXEHMBPACRACFL-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.08
Rot. Bonds8

About 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene

1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene (PubChem CID 167213979) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene
PubChem CID167213979
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene
SMILESCC(C)CC(C)OCOCCC1=CC=CCC1
InChIInChI=1S/C15H26O2/c1-13(2)11-14(3)17-12-16-10-9-15-7-5-4-6-8-15/h4-5,7,13-14H,6,8-12H2,1-3H3
InChIKeyRXEHMBPACRACFL-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene?
The IUPAC name of 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene (CID 167213979) is 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene is CC(C)CC(C)OCOCCC1=CC=CCC1.
What is the InChIKey of 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene?
The InChIKey is RXEHMBPACRACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)11-14(3)17-12-16-10-9-15-7-5-4-6-8-15/h4-5,7,13-14H,6,8-12H2,1-3H3.
What are the key properties of 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene?
1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene has a molecular weight of 238.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpentan-2-yloxymethoxy)ethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 167213979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).