3-methylbut-3-enyl 3-methylbutanoate

C10H18O2 — CID 549297

IUPAC3-methylbut-3-enyl 3-methylbutanoate
SMILESC=C(C)CCOC(=O)CC(C)C
InChIInChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3
InChIKeyTYOOXFQTUDXXCL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About 3-methylbut-3-enyl 3-methylbutanoate

3-methylbut-3-enyl 3-methylbutanoate (PubChem CID 549297) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylbut-3-enyl 3-methylbutanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl 3-methylbutanoate
PubChem CID549297
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylbut-3-enyl 3-methylbutanoate
SMILESC=C(C)CCOC(=O)CC(C)C
InChIInChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3
InChIKeyTYOOXFQTUDXXCL-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl 3-methylbutanoate?
The IUPAC name of 3-methylbut-3-enyl 3-methylbutanoate (CID 549297) is 3-methylbut-3-enyl 3-methylbutanoate.
What is the SMILES notation for 3-methylbut-3-enyl 3-methylbutanoate?
The canonical SMILES for 3-methylbut-3-enyl 3-methylbutanoate is C=C(C)CCOC(=O)CC(C)C.
What is the InChIKey of 3-methylbut-3-enyl 3-methylbutanoate?
The InChIKey is TYOOXFQTUDXXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3.
What are the key properties of 3-methylbut-3-enyl 3-methylbutanoate?
3-methylbut-3-enyl 3-methylbutanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl 3-methylbutanoate is sourced from PubChem (CID 549297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).