5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene

C17H30O — CID 59271402

IUPAC5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene
SMILESCCCCCCOC1C(CCC)=CC=C(C)C1C
InChIInChI=1S/C17H30O/c1-5-7-8-9-13-18-17-15(4)14(3)11-12-16(17)10-6-2/h11-12,15,17H,5-10,13H2,1-4H3
InChIKeyIYKDGSSGZGCJNF-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.27
Rot. Bonds8

About 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene

5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene (PubChem CID 59271402) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene
PubChem CID59271402
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene
SMILESCCCCCCOC1C(CCC)=CC=C(C)C1C
InChIInChI=1S/C17H30O/c1-5-7-8-9-13-18-17-15(4)14(3)11-12-16(17)10-6-2/h11-12,15,17H,5-10,13H2,1-4H3
InChIKeyIYKDGSSGZGCJNF-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene?
The IUPAC name of 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene (CID 59271402) is 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene is CCCCCCOC1C(CCC)=CC=C(C)C1C.
What is the InChIKey of 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene?
The InChIKey is IYKDGSSGZGCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-5-7-8-9-13-18-17-15(4)14(3)11-12-16(17)10-6-2/h11-12,15,17H,5-10,13H2,1-4H3.
What are the key properties of 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene?
5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene has a molecular weight of 250.43 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-1,6-dimethyl-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 59271402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).