butoxymethyl 3-methylbutanoate

C10H20O3 — CID 89029796

IUPACbutoxymethyl 3-methylbutanoate
SMILESCCCCOCOC(=O)CC(C)C
InChIInChI=1S/C10H20O3/c1-4-5-6-12-8-13-10(11)7-9(2)3/h9H,4-8H2,1-3H3
InChIKeySLEMAYMNBCPRTG-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.35
Rot. Bonds7

About butoxymethyl 3-methylbutanoate

butoxymethyl 3-methylbutanoate (PubChem CID 89029796) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is butoxymethyl 3-methylbutanoate.

Molecular Properties

Compound Namebutoxymethyl 3-methylbutanoate
PubChem CID89029796
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namebutoxymethyl 3-methylbutanoate
SMILESCCCCOCOC(=O)CC(C)C
InChIInChI=1S/C10H20O3/c1-4-5-6-12-8-13-10(11)7-9(2)3/h9H,4-8H2,1-3H3
InChIKeySLEMAYMNBCPRTG-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 3-methylbutanoate
CID 5463914
2-butoxyethyl acetate;4-methylpentan-2-one
CID 157145416
bis(hexoxymethyl) octanedioate
CID 174461943
butyl 2-hydroxy-5-methyl-3-oxohexanoate
CID 89274822
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
CID 123351545
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
butan-2-one;butyl acetate;4-methylpentan-2-one
CID 165016573
1-butoxybutane;2-hydroxypropyl propanoate
CID 87504806
2-butoxyethyl 3-chloro-2-methylpropanoate
CID 175064019
[(Z)-oct-4-enyl] 3-methylbutanoate
CID 5352818
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827

Frequently Asked Questions

What is the IUPAC name of butoxymethyl 3-methylbutanoate?
The IUPAC name of butoxymethyl 3-methylbutanoate (CID 89029796) is butoxymethyl 3-methylbutanoate.
What is the SMILES notation for butoxymethyl 3-methylbutanoate?
The canonical SMILES for butoxymethyl 3-methylbutanoate is CCCCOCOC(=O)CC(C)C.
What is the InChIKey of butoxymethyl 3-methylbutanoate?
The InChIKey is SLEMAYMNBCPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-6-12-8-13-10(11)7-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of butoxymethyl 3-methylbutanoate?
butoxymethyl 3-methylbutanoate has a molecular weight of 188.27 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethyl 3-methylbutanoate is sourced from PubChem (CID 89029796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).