2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione

C17H26O3 — CID 11507398

IUPAC2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=C(O)C(=O)C(CCCCC)=CC1=O
InChIInChI=1S/C17H26O3/c1-3-5-7-9-11-14-15(18)12-13(10-8-6-4-2)16(19)17(14)20/h12,20H,3-11H2,1-2H3
InChIKeyCAHQKRMVZIQNQP-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.43
Rot. Bonds9

About 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione

2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11507398) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID11507398
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=C(O)C(=O)C(CCCCC)=CC1=O
InChIInChI=1S/C17H26O3/c1-3-5-7-9-11-14-15(18)12-13(10-8-6-4-2)16(19)17(14)20/h12,20H,3-11H2,1-2H3
InChIKeyCAHQKRMVZIQNQP-UHFFFAOYSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 11507398) is 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCCC1=C(O)C(=O)C(CCCCC)=CC1=O.
What is the InChIKey of 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CAHQKRMVZIQNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-7-9-11-14-15(18)12-13(10-8-6-4-2)16(19)17(14)20/h12,20H,3-11H2,1-2H3.
What are the key properties of 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11507398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).