2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione

C29H33NO4 — CID 11340129

IUPAC2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione
SMILESCc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4=O)cn3)OCCO1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C29H33NO4/c1-18-15-21-22(28(4,5)12-11-27(21,2)3)16-20(18)29(33-13-14-34-29)25-10-9-19(17-30-25)26-23(31)7-6-8-24(26)32/h9-12,15-17,26H,6-8,13-14H2,1-5H3
InChIKeyBNECJQRTNRISFM-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.17
Rot. Bonds3

About 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione

2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione (PubChem CID 11340129) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione
PubChem CID11340129
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione
SMILESCc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4=O)cn3)OCCO1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C29H33NO4/c1-18-15-21-22(28(4,5)12-11-27(21,2)3)16-20(18)29(33-13-14-34-29)25-10-9-19(17-30-25)26-23(31)7-6-8-24(26)32/h9-12,15-17,26H,6-8,13-14H2,1-5H3
InChIKeyBNECJQRTNRISFM-UHFFFAOYSA-N
XLogP5.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione (CID 11340129) is 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione is Cc1cc2c(cc1C1(c3ccc(C4C(=O)CCCC4=O)cn3)OCCO1)C(C)(C)C=CC2(C)C.
What is the InChIKey of 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione?
The InChIKey is BNECJQRTNRISFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-18-15-21-22(28(4,5)12-11-27(21,2)3)16-20(18)29(33-13-14-34-29)25-10-9-19(17-30-25)26-23(31)7-6-8-24(26)32/h9-12,15-17,26H,6-8,13-14H2,1-5H3.
What are the key properties of 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione?
2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione has a molecular weight of 459.59 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11340129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).