[6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate

C24H26O3 — CID 67760323

IUPAC[6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate
SMILESCOC=C1C2CC3CC1(c1ccc4ccccc4c1)CC(C2)C3OC(C)=O
InChIInChI=1S/C24H26O3/c1-15(25)27-23-19-9-18-10-20(23)13-24(12-19,22(18)14-26-2)21-8-7-16-5-3-4-6-17(16)11-21/h3-8,11,14,18-20,23H,9-10,12-13H2,1-2H3
InChIKeyCXPZCYXABSZQLY-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.99
Rot. Bonds3

About [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate

[6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate (PubChem CID 67760323) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate.

Molecular Properties

Compound Name[6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate
PubChem CID67760323
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name[6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate
SMILESCOC=C1C2CC3CC1(c1ccc4ccccc4c1)CC(C2)C3OC(C)=O
InChIInChI=1S/C24H26O3/c1-15(25)27-23-19-9-18-10-20(23)13-24(12-19,22(18)14-26-2)21-8-7-16-5-3-4-6-17(16)11-21/h3-8,11,14,18-20,23H,9-10,12-13H2,1-2H3
InChIKeyCXPZCYXABSZQLY-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate?
The IUPAC name of [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate (CID 67760323) is [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate.
What is the SMILES notation for [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate?
The canonical SMILES for [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate is COC=C1C2CC3CC1(c1ccc4ccccc4c1)CC(C2)C3OC(C)=O.
What is the InChIKey of [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate?
The InChIKey is CXPZCYXABSZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-15(25)27-23-19-9-18-10-20(23)13-24(12-19,22(18)14-26-2)21-8-7-16-5-3-4-6-17(16)11-21/h3-8,11,14,18-20,23H,9-10,12-13H2,1-2H3.
What are the key properties of [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate?
[6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate has a molecular weight of 362.47 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methoxymethylidene)-5-naphthalen-2-yl-2-adamantyl] acetate is sourced from PubChem (CID 67760323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).