1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one

C18H20O — CID 114939131

IUPAC1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C18H20O/c1-3-12(2)11-17(19)15-10-9-14-8-7-13-5-4-6-16(15)18(13)14/h4-6,9-10,12H,3,7-8,11H2,1-2H3
InChIKeySZSCWIUYAYQEIA-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.56
Rot. Bonds4

About 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one

1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one (PubChem CID 114939131) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one
PubChem CID114939131
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C18H20O/c1-3-12(2)11-17(19)15-10-9-14-8-7-13-5-4-6-16(15)18(13)14/h4-6,9-10,12H,3,7-8,11H2,1-2H3
InChIKeySZSCWIUYAYQEIA-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one (CID 114939131) is 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one is CCC(C)CC(=O)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one?
The InChIKey is SZSCWIUYAYQEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-3-12(2)11-17(19)15-10-9-14-8-7-13-5-4-6-16(15)18(13)14/h4-6,9-10,12H,3,7-8,11H2,1-2H3.
What are the key properties of 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one?
1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one has a molecular weight of 252.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one is sourced from PubChem (CID 114939131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).