4-methylpentyl 2,2-dimethylpropanoate

C11H22O2 — CID 546056

IUPAC4-methylpentyl 2,2-dimethylpropanoate
SMILESCC(C)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-9(2)7-6-8-13-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyPCUXMDACXTVDGR-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.01
Rot. Bonds4

About 4-methylpentyl 2,2-dimethylpropanoate

4-methylpentyl 2,2-dimethylpropanoate (PubChem CID 546056) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-methylpentyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-methylpentyl 2,2-dimethylpropanoate
PubChem CID546056
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-methylpentyl 2,2-dimethylpropanoate
SMILESCC(C)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-9(2)7-6-8-13-10(12)11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyPCUXMDACXTVDGR-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2,2-dimethylpropanoate?
The IUPAC name of 4-methylpentyl 2,2-dimethylpropanoate (CID 546056) is 4-methylpentyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-methylpentyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-methylpentyl 2,2-dimethylpropanoate is CC(C)CCCOC(=O)C(C)(C)C.
What is the InChIKey of 4-methylpentyl 2,2-dimethylpropanoate?
The InChIKey is PCUXMDACXTVDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-9(2)7-6-8-13-10(12)11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 4-methylpentyl 2,2-dimethylpropanoate?
4-methylpentyl 2,2-dimethylpropanoate has a molecular weight of 186.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,2-dimethylpropanoate is sourced from PubChem (CID 546056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).