2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione

C28H32O2 — CID 11281039

IUPAC2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione
SMILESCc1cc2c(cc1Cc1ccc(C3C(=O)CCCC3=O)cc1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C28H32O2/c1-18-15-22-23(28(4,5)14-13-27(22,2)3)17-21(18)16-19-9-11-20(12-10-19)26-24(29)7-6-8-25(26)30/h9-15,17,26H,6-8,16H2,1-5H3
InChIKeyMSWGPUUNEPHJJO-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.12
Rot. Bonds3

About 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione

2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione (PubChem CID 11281039) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione
PubChem CID11281039
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione
SMILESCc1cc2c(cc1Cc1ccc(C3C(=O)CCCC3=O)cc1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C28H32O2/c1-18-15-22-23(28(4,5)14-13-27(22,2)3)17-21(18)16-19-9-11-20(12-10-19)26-24(29)7-6-8-25(26)30/h9-15,17,26H,6-8,16H2,1-5H3
InChIKeyMSWGPUUNEPHJJO-UHFFFAOYSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione (CID 11281039) is 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione is Cc1cc2c(cc1Cc1ccc(C3C(=O)CCCC3=O)cc1)C(C)(C)C=CC2(C)C.
What is the InChIKey of 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione?
The InChIKey is MSWGPUUNEPHJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2/c1-18-15-22-23(28(4,5)14-13-27(22,2)3)17-21(18)16-19-9-11-20(12-10-19)26-24(29)7-6-8-25(26)30/h9-15,17,26H,6-8,16H2,1-5H3.
What are the key properties of 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione?
2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione has a molecular weight of 400.56 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5,5,8,8-pentamethylnaphthalen-2-yl)methyl]phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11281039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).