pentan-3-yl 2,2-dimethylpropanoate

C10H20O2 — CID 58621886

IUPACpentan-3-yl 2,2-dimethylpropanoate
SMILESCCC(CC)OC(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-6-8(7-2)12-9(11)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyIALRKFAVOGKFOE-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds3

About pentan-3-yl 2,2-dimethylpropanoate

pentan-3-yl 2,2-dimethylpropanoate (PubChem CID 58621886) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is pentan-3-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namepentan-3-yl 2,2-dimethylpropanoate
PubChem CID58621886
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namepentan-3-yl 2,2-dimethylpropanoate
SMILESCCC(CC)OC(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-6-8(7-2)12-9(11)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyIALRKFAVOGKFOE-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze pentan-3-yl 2,2-dimethylpropanoate 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 pentan-3-yl 2,2-dimethylpropanoate?
The IUPAC name of pentan-3-yl 2,2-dimethylpropanoate (CID 58621886) is pentan-3-yl 2,2-dimethylpropanoate.
What is the SMILES notation for pentan-3-yl 2,2-dimethylpropanoate?
The canonical SMILES for pentan-3-yl 2,2-dimethylpropanoate is CCC(CC)OC(=O)C(C)(C)C.
What is the InChIKey of pentan-3-yl 2,2-dimethylpropanoate?
The InChIKey is IALRKFAVOGKFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-8(7-2)12-9(11)10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of pentan-3-yl 2,2-dimethylpropanoate?
pentan-3-yl 2,2-dimethylpropanoate has a molecular weight of 172.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 58621886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).