3-methylbutyl 3-methylbutanoate

C10H20O2 — CID 12613

IUPAC3-methylbutyl 3-methylbutanoate
SMILESCC(C)CCOC(=O)CC(C)C
InChIInChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyXINCECQTMHSORG-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.62
Rot. Bonds5

About 3-methylbutyl 3-methylbutanoate

3-methylbutyl 3-methylbutanoate (PubChem CID 12613) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methylbutyl 3-methylbutanoate.

Molecular Properties

Compound Name3-methylbutyl 3-methylbutanoate
PubChem CID12613
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methylbutyl 3-methylbutanoate
SMILESCC(C)CCOC(=O)CC(C)C
InChIInChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyXINCECQTMHSORG-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-methylbutanoate?
The IUPAC name of 3-methylbutyl 3-methylbutanoate (CID 12613) is 3-methylbutyl 3-methylbutanoate.
What is the SMILES notation for 3-methylbutyl 3-methylbutanoate?
The canonical SMILES for 3-methylbutyl 3-methylbutanoate is CC(C)CCOC(=O)CC(C)C.
What is the InChIKey of 3-methylbutyl 3-methylbutanoate?
The InChIKey is XINCECQTMHSORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-methylbutyl 3-methylbutanoate?
3-methylbutyl 3-methylbutanoate has a molecular weight of 172.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-methylbutanoate is sourced from PubChem (CID 12613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).