1-butoxypropan-2-yl 3-methylbutanoate

C12H24O3 — CID 91698600

IUPAC1-butoxypropan-2-yl 3-methylbutanoate
SMILESCCCCOCC(C)OC(=O)CC(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-14-9-11(4)15-12(13)8-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyMDUCNKLWQDFHAE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds8

About 1-butoxypropan-2-yl 3-methylbutanoate

1-butoxypropan-2-yl 3-methylbutanoate (PubChem CID 91698600) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-butoxypropan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name1-butoxypropan-2-yl 3-methylbutanoate
PubChem CID91698600
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-butoxypropan-2-yl 3-methylbutanoate
SMILESCCCCOCC(C)OC(=O)CC(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-14-9-11(4)15-12(13)8-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyMDUCNKLWQDFHAE-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-butoxypropan-2-yl 3-methylbutanoate?
The IUPAC name of 1-butoxypropan-2-yl 3-methylbutanoate (CID 91698600) is 1-butoxypropan-2-yl 3-methylbutanoate.
What is the SMILES notation for 1-butoxypropan-2-yl 3-methylbutanoate?
The canonical SMILES for 1-butoxypropan-2-yl 3-methylbutanoate is CCCCOCC(C)OC(=O)CC(C)C.
What is the InChIKey of 1-butoxypropan-2-yl 3-methylbutanoate?
The InChIKey is MDUCNKLWQDFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-14-9-11(4)15-12(13)8-10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-butoxypropan-2-yl 3-methylbutanoate?
1-butoxypropan-2-yl 3-methylbutanoate has a molecular weight of 216.32 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-yl 3-methylbutanoate is sourced from PubChem (CID 91698600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).