1H-phenalen-1-yl 5,5-dimethylhexanoate

C21H24O2 — CID 174761552

IUPAC1H-phenalen-1-yl 5,5-dimethylhexanoate
SMILESCC(C)(C)CCCC(=O)OC1C=Cc2cccc3cccc1c23
InChIInChI=1S/C21H24O2/c1-21(2,3)14-6-11-19(22)23-18-13-12-16-8-4-7-15-9-5-10-17(18)20(15)16/h4-5,7-10,12-13,18H,6,11,14H2,1-3H3
InChIKeyZRQYONXFYMIPHE-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.67
Rot. Bonds4

About 1H-phenalen-1-yl 5,5-dimethylhexanoate

1H-phenalen-1-yl 5,5-dimethylhexanoate (PubChem CID 174761552) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1H-phenalen-1-yl 5,5-dimethylhexanoate.

Molecular Properties

Compound Name1H-phenalen-1-yl 5,5-dimethylhexanoate
PubChem CID174761552
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name1H-phenalen-1-yl 5,5-dimethylhexanoate
SMILESCC(C)(C)CCCC(=O)OC1C=Cc2cccc3cccc1c23
InChIInChI=1S/C21H24O2/c1-21(2,3)14-6-11-19(22)23-18-13-12-16-8-4-7-15-9-5-10-17(18)20(15)16/h4-5,7-10,12-13,18H,6,11,14H2,1-3H3
InChIKeyZRQYONXFYMIPHE-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-phenalen-1-yl 5,5-dimethylhexanoate?
The IUPAC name of 1H-phenalen-1-yl 5,5-dimethylhexanoate (CID 174761552) is 1H-phenalen-1-yl 5,5-dimethylhexanoate.
What is the SMILES notation for 1H-phenalen-1-yl 5,5-dimethylhexanoate?
The canonical SMILES for 1H-phenalen-1-yl 5,5-dimethylhexanoate is CC(C)(C)CCCC(=O)OC1C=Cc2cccc3cccc1c23.
What is the InChIKey of 1H-phenalen-1-yl 5,5-dimethylhexanoate?
The InChIKey is ZRQYONXFYMIPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-21(2,3)14-6-11-19(22)23-18-13-12-16-8-4-7-15-9-5-10-17(18)20(15)16/h4-5,7-10,12-13,18H,6,11,14H2,1-3H3.
What are the key properties of 1H-phenalen-1-yl 5,5-dimethylhexanoate?
1H-phenalen-1-yl 5,5-dimethylhexanoate has a molecular weight of 308.42 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-phenalen-1-yl 5,5-dimethylhexanoate is sourced from PubChem (CID 174761552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).