(1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid

C15H14O2 — CID 125481192

IUPAC(1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid
SMILESCC1(C)c2cccc3cccc(c23)[C@H]1C(=O)O
InChIInChI=1S/C15H14O2/c1-15(2)11-8-4-6-9-5-3-7-10(12(9)11)13(15)14(16)17/h3-8,13H,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyKJHFSIFZKCFFDY-ZDUSSCGKSA-N
MW226.28 g/mol
LogP3.30
Rot. Bonds1

About (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid

(1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid (PubChem CID 125481192) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid
PubChem CID125481192
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name(1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid
SMILESCC1(C)c2cccc3cccc(c23)[C@H]1C(=O)O
InChIInChI=1S/C15H14O2/c1-15(2)11-8-4-6-9-5-3-7-10(12(9)11)13(15)14(16)17/h3-8,13H,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyKJHFSIFZKCFFDY-ZDUSSCGKSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid?
The IUPAC name of (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid (CID 125481192) is (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid.
What is the SMILES notation for (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid?
The canonical SMILES for (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid is CC1(C)c2cccc3cccc(c23)[C@H]1C(=O)O.
What is the InChIKey of (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid?
The InChIKey is KJHFSIFZKCFFDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14O2/c1-15(2)11-8-4-6-9-5-3-7-10(12(9)11)13(15)14(16)17/h3-8,13H,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid?
(1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1H-acenaphthylene-1-carboxylic acid is sourced from PubChem (CID 125481192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).