1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene

C11H18O2 — CID 177326661

IUPAC1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene
SMILESCC(C)OCOCC1=CC=CCC1
InChIInChI=1S/C11H18O2/c1-10(2)13-9-12-8-11-6-4-3-5-7-11/h3-4,6,10H,5,7-9H2,1-2H3
InChIKeyAGZHJNRABKMGKH-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.66
Rot. Bonds5

About 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene

1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene (PubChem CID 177326661) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene
PubChem CID177326661
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene
SMILESCC(C)OCOCC1=CC=CCC1
InChIInChI=1S/C11H18O2/c1-10(2)13-9-12-8-11-6-4-3-5-7-11/h3-4,6,10H,5,7-9H2,1-2H3
InChIKeyAGZHJNRABKMGKH-UHFFFAOYSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.66
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-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene (CID 177326661) is 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene is CC(C)OCOCC1=CC=CCC1.
What is the InChIKey of 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is AGZHJNRABKMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)13-9-12-8-11-6-4-3-5-7-11/h3-4,6,10H,5,7-9H2,1-2H3.
What are the key properties of 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene?
1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 182.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-yloxymethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 177326661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).