2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one

C18H26O4 — CID 139379968

IUPAC2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one
SMILESCC1=C(C(=O)C2=C(C)OC(C)(C)OC2=O)CC(C(C)C)CC1
InChIInChI=1S/C18H26O4/c1-10(2)13-8-7-11(3)14(9-13)16(19)15-12(4)21-18(5,6)22-17(15)20/h10,13H,7-9H2,1-6H3
InChIKeyZKOGRSLKKLFUFM-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.91
Rot. Bonds3

About 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one

2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one (PubChem CID 139379968) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one
PubChem CID139379968
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one
SMILESCC1=C(C(=O)C2=C(C)OC(C)(C)OC2=O)CC(C(C)C)CC1
InChIInChI=1S/C18H26O4/c1-10(2)13-8-7-11(3)14(9-13)16(19)15-12(4)21-18(5,6)22-17(15)20/h10,13H,7-9H2,1-6H3
InChIKeyZKOGRSLKKLFUFM-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one (CID 139379968) is 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one is CC1=C(C(=O)C2=C(C)OC(C)(C)OC2=O)CC(C(C)C)CC1.
What is the InChIKey of 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one?
The InChIKey is ZKOGRSLKKLFUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(2)13-8-7-11(3)14(9-13)16(19)15-12(4)21-18(5,6)22-17(15)20/h10,13H,7-9H2,1-6H3.
What are the key properties of 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one?
2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one has a molecular weight of 306.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-(2-methyl-5-propan-2-ylcyclohexene-1-carbonyl)-1,3-dioxin-4-one is sourced from PubChem (CID 139379968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).