1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate

C18H20O2 — CID 59476774

IUPAC1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23
InChIInChI=1S/C18H20O2/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13/h5-10,15H,4,11H2,1-3H3
InChIKeyYGDOXMQYQOAJFB-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.42
Rot. Bonds3

About 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate

1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate (PubChem CID 59476774) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
PubChem CID59476774
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23
InChIInChI=1S/C18H20O2/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13/h5-10,15H,4,11H2,1-3H3
InChIKeyYGDOXMQYQOAJFB-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate?
The IUPAC name of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate (CID 59476774) is 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.
What is the InChIKey of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate?
The InChIKey is YGDOXMQYQOAJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13/h5-10,15H,4,11H2,1-3H3.
What are the key properties of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate?
1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate has a molecular weight of 268.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 59476774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).