3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one

C20H26O — CID 70182558

IUPAC3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one
SMILESCc1cc2c(cc1C1=CC(=O)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C20H26O/c1-13-10-17-18(20(4,5)9-8-19(17,2)3)12-16(13)14-6-7-15(21)11-14/h10-12H,6-9H2,1-5H3
InChIKeyVKRYWUMVBKAKEX-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.09
Rot. Bonds1

About 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one

3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one (PubChem CID 70182558) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one
PubChem CID70182558
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one
SMILESCc1cc2c(cc1C1=CC(=O)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C20H26O/c1-13-10-17-18(20(4,5)9-8-19(17,2)3)12-16(13)14-6-7-15(21)11-14/h10-12H,6-9H2,1-5H3
InChIKeyVKRYWUMVBKAKEX-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one?
The IUPAC name of 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one (CID 70182558) is 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one is Cc1cc2c(cc1C1=CC(=O)CC1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one?
The InChIKey is VKRYWUMVBKAKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-13-10-17-18(20(4,5)9-8-19(17,2)3)12-16(13)14-6-7-15(21)11-14/h10-12H,6-9H2,1-5H3.
What are the key properties of 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one?
3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one has a molecular weight of 282.43 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 70182558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).