5-heptoxy-2-propylcyclohexa-1,3-diene

C16H28O — CID 91210959

IUPAC5-heptoxy-2-propylcyclohexa-1,3-diene
SMILESCCCCCCCOC1C=CC(CCC)=CC1
InChIInChI=1S/C16H28O/c1-3-5-6-7-8-14-17-16-12-10-15(9-4-2)11-13-16/h10-12,16H,3-9,13-14H2,1-2H3
InChIKeyBPOSJZGXPFOLAW-UHFFFAOYSA-N
MW236.40 g/mol
LogP5.03
Rot. Bonds9

About 5-heptoxy-2-propylcyclohexa-1,3-diene

5-heptoxy-2-propylcyclohexa-1,3-diene (PubChem CID 91210959) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 5-heptoxy-2-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-heptoxy-2-propylcyclohexa-1,3-diene
PubChem CID91210959
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name5-heptoxy-2-propylcyclohexa-1,3-diene
SMILESCCCCCCCOC1C=CC(CCC)=CC1
InChIInChI=1S/C16H28O/c1-3-5-6-7-8-14-17-16-12-10-15(9-4-2)11-13-16/h10-12,16H,3-9,13-14H2,1-2H3
InChIKeyBPOSJZGXPFOLAW-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.40
LogP ≤ 55.03
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-heptoxy-2-propylcyclohexa-1,3-diene?
The IUPAC name of 5-heptoxy-2-propylcyclohexa-1,3-diene (CID 91210959) is 5-heptoxy-2-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-heptoxy-2-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-heptoxy-2-propylcyclohexa-1,3-diene is CCCCCCCOC1C=CC(CCC)=CC1.
What is the InChIKey of 5-heptoxy-2-propylcyclohexa-1,3-diene?
The InChIKey is BPOSJZGXPFOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-3-5-6-7-8-14-17-16-12-10-15(9-4-2)11-13-16/h10-12,16H,3-9,13-14H2,1-2H3.
What are the key properties of 5-heptoxy-2-propylcyclohexa-1,3-diene?
5-heptoxy-2-propylcyclohexa-1,3-diene has a molecular weight of 236.40 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-propylcyclohexa-1,3-diene is sourced from PubChem (CID 91210959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).