(6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate

C17H34O4 — CID 11601883

IUPAC(6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate
SMILESCC(C)(CO)CCCCOC(=O)CCCCC(C)(C)CO
InChIInChI=1S/C17H34O4/c1-16(2,13-18)10-6-5-9-15(20)21-12-8-7-11-17(3,4)14-19/h18-19H,5-14H2,1-4H3
InChIKeyCLBYVDMOYIKZIW-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.30
Rot. Bonds12

About (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate

(6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate (PubChem CID 11601883) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate.

Molecular Properties

Compound Name(6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate
PubChem CID11601883
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name(6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate
SMILESCC(C)(CO)CCCCOC(=O)CCCCC(C)(C)CO
InChIInChI=1S/C17H34O4/c1-16(2,13-18)10-6-5-9-15(20)21-12-8-7-11-17(3,4)14-19/h18-19H,5-14H2,1-4H3
InChIKeyCLBYVDMOYIKZIW-UHFFFAOYSA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate?
The IUPAC name of (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate (CID 11601883) is (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate.
What is the SMILES notation for (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate?
The canonical SMILES for (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate is CC(C)(CO)CCCCOC(=O)CCCCC(C)(C)CO.
What is the InChIKey of (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate?
The InChIKey is CLBYVDMOYIKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-16(2,13-18)10-6-5-9-15(20)21-12-8-7-11-17(3,4)14-19/h18-19H,5-14H2,1-4H3.
What are the key properties of (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate?
(6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate has a molecular weight of 302.46 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-5,5-dimethylhexyl) 7-hydroxy-6,6-dimethylheptanoate is sourced from PubChem (CID 11601883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).