1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

C20H34O3 — CID 54304848

IUPAC1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCOCOC(C)(C)CCCC(C)C1=CCC2C(=O)CCCC12C
InChIInChI=1S/C20H34O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h10,15,17H,6-9,11-14H2,1-5H3
InChIKeySGTVOPLEMWIWNU-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.90
Rot. Bonds8

About 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 54304848) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID54304848
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCOCOC(C)(C)CCCC(C)C1=CCC2C(=O)CCCC12C
InChIInChI=1S/C20H34O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h10,15,17H,6-9,11-14H2,1-5H3
InChIKeySGTVOPLEMWIWNU-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 54304848) is 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is COCOC(C)(C)CCCC(C)C1=CCC2C(=O)CCCC12C.
What is the InChIKey of 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is SGTVOPLEMWIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(8-6-12-19(2,3)23-14-22-5)16-10-11-17-18(21)9-7-13-20(16,17)4/h10,15,17H,6-9,11-14H2,1-5H3.
What are the key properties of 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 322.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 54304848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).