7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione

C21H38O6 — CID 20975581

IUPAC7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione
SMILESCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCC)C(=O)CCCCC
InChIInChI=1S/C21H38O6/c1-4-7-10-13-17(23)20(26,16-22)21(27,18(24)14-11-8-5-2)19(25)15-12-9-6-3/h22,26-27H,4-16H2,1-3H3
InChIKeyQWUJTPYRUVYKSV-UHFFFAOYSA-N
MW386.53 g/mol
LogP2.89
Rot. Bonds17

About 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione

7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione (PubChem CID 20975581) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione.

Molecular Properties

Compound Name7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione
PubChem CID20975581
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione
SMILESCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCC)C(=O)CCCCC
InChIInChI=1S/C21H38O6/c1-4-7-10-13-17(23)20(26,16-22)21(27,18(24)14-11-8-5-2)19(25)15-12-9-6-3/h22,26-27H,4-16H2,1-3H3
InChIKeyQWUJTPYRUVYKSV-UHFFFAOYSA-N
XLogP2.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione?
The IUPAC name of 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione (CID 20975581) is 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione.
What is the SMILES notation for 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione?
The canonical SMILES for 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione is CCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCC)C(=O)CCCCC.
What is the InChIKey of 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione?
The InChIKey is QWUJTPYRUVYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-4-7-10-13-17(23)20(26,16-22)21(27,18(24)14-11-8-5-2)19(25)15-12-9-6-3/h22,26-27H,4-16H2,1-3H3.
What are the key properties of 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione?
7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione has a molecular weight of 386.53 g/mol, XLogP of 2.89, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexanoyl-7,8-dihydroxy-8-(hydroxymethyl)tetradecane-6,9-dione is sourced from PubChem (CID 20975581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).