methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate

C16H26O5 — CID 86737363

IUPACmethyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)CC12CCC(O1)C(C)(CCCC(C)C=O)OC2
InChIInChI=1S/C16H26O5/c1-12(10-17)5-4-7-15(2)13-6-8-16(21-13,11-20-15)9-14(18)19-3/h10,12-13H,4-9,11H2,1-3H3
InChIKeyOKNQOKAXUSCNMF-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.26
Rot. Bonds7

About methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate

methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate (PubChem CID 86737363) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
PubChem CID86737363
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCOC(=O)CC12CCC(O1)C(C)(CCCC(C)C=O)OC2
InChIInChI=1S/C16H26O5/c1-12(10-17)5-4-7-15(2)13-6-8-16(21-13,11-20-15)9-14(18)19-3/h10,12-13H,4-9,11H2,1-3H3
InChIKeyOKNQOKAXUSCNMF-UHFFFAOYSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate 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 methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate (CID 86737363) is methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate is COC(=O)CC12CCC(O1)C(C)(CCCC(C)C=O)OC2.
What is the InChIKey of methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The InChIKey is OKNQOKAXUSCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-12(10-17)5-4-7-15(2)13-6-8-16(21-13,11-20-15)9-14(18)19-3/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate?
methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate has a molecular weight of 298.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-4-(4-methyl-5-oxopentyl)-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetate is sourced from PubChem (CID 86737363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).