7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione

C16H16O7 — CID 162949685

IUPAC7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione
SMILESCCCCCC(=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C=C2O
InChIInChI=1S/C16H16O7/c1-2-3-4-5-7(17)11-14(21)12-10(15(22)16(11)23)8(18)6-9(19)13(12)20/h6,18,21-23H,2-5H2,1H3
InChIKeyGIAXMYFCUBAEBV-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.23
Rot. Bonds5

About 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione

7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione (PubChem CID 162949685) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione
PubChem CID162949685
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione
SMILESCCCCCC(=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C=C2O
InChIInChI=1S/C16H16O7/c1-2-3-4-5-7(17)11-14(21)12-10(15(22)16(11)23)8(18)6-9(19)13(12)20/h6,18,21-23H,2-5H2,1H3
InChIKeyGIAXMYFCUBAEBV-UHFFFAOYSA-N
XLogP2.23
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione?
The IUPAC name of 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione (CID 162949685) is 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione.
What is the SMILES notation for 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione?
The canonical SMILES for 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione is CCCCCC(=O)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C=C2O.
What is the InChIKey of 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione?
The InChIKey is GIAXMYFCUBAEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-2-3-4-5-7(17)11-14(21)12-10(15(22)16(11)23)8(18)6-9(19)13(12)20/h6,18,21-23H,2-5H2,1H3.
What are the key properties of 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione?
7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione has a molecular weight of 320.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione is sourced from PubChem (CID 162949685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).