ethyl 4,4-dimethylpentanoate

C9H18O2 — CID 15054024

IUPACethyl 4,4-dimethylpentanoate
SMILESCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3
InChIKeyPUJGGPCGKBGBAD-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds3

About ethyl 4,4-dimethylpentanoate

ethyl 4,4-dimethylpentanoate (PubChem CID 15054024) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethylpentanoate
PubChem CID15054024
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethyl 4,4-dimethylpentanoate
SMILESCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3
InChIKeyPUJGGPCGKBGBAD-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethylpentanoate?
The IUPAC name of ethyl 4,4-dimethylpentanoate (CID 15054024) is ethyl 4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 4,4-dimethylpentanoate?
The canonical SMILES for ethyl 4,4-dimethylpentanoate is CCOC(=O)CCC(C)(C)C.
What is the InChIKey of ethyl 4,4-dimethylpentanoate?
The InChIKey is PUJGGPCGKBGBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of ethyl 4,4-dimethylpentanoate?
ethyl 4,4-dimethylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 15054024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).