butan-2-ol;methyl butanoate;hydrochloride

C9H21ClO3 — CID 157406696

IUPACbutan-2-ol;methyl butanoate;hydrochloride
SMILESCCC(C)O.CCCC(=O)OC.Cl
InChIInChI=1S/C5H10O2.C4H10O.ClH/c1-3-4-5(6)7-2;1-3-4(2)5;/h3-4H2,1-2H3;4-5H,3H2,1-2H3;1H
InChIKeyBNUKHLVMJIFMPF-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.16
Rot. Bonds3

About butan-2-ol;methyl butanoate;hydrochloride

butan-2-ol;methyl butanoate;hydrochloride (PubChem CID 157406696) has the molecular formula C9H21ClO3 and a molecular weight of 212.72 g/mol. Its IUPAC name is butan-2-ol;methyl butanoate;hydrochloride.

Molecular Properties

Compound Namebutan-2-ol;methyl butanoate;hydrochloride
PubChem CID157406696
Molecular FormulaC9H21ClO3
Molecular Weight212.72 g/mol
Exact Mass212.12
IUPAC Namebutan-2-ol;methyl butanoate;hydrochloride
SMILESCCC(C)O.CCCC(=O)OC.Cl
InChIInChI=1S/C5H10O2.C4H10O.ClH/c1-3-4-5(6)7-2;1-3-4(2)5;/h3-4H2,1-2H3;4-5H,3H2,1-2H3;1H
InChIKeyBNUKHLVMJIFMPF-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl butanoate;tetrahydrochloride
CID 173289582
chromium;methyl butanoate
CID 174781983
methyl butanoate;2-methylbutanoic acid
CID 87240757
CID 171374935
CID 171374935
2,3-dihydroxybutanedioic acid;methyl butanoate
CID 174661800
2-hydroxyethyl(trimethyl)azanium;methyl butanoate
CID 174782321
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355
[(2S,4S)-2-hydroxyheptan-4-yl] butanoate
CID 15311748
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;methyl butanoate;hydrochloride?
The IUPAC name of butan-2-ol;methyl butanoate;hydrochloride (CID 157406696) is butan-2-ol;methyl butanoate;hydrochloride.
What is the SMILES notation for butan-2-ol;methyl butanoate;hydrochloride?
The canonical SMILES for butan-2-ol;methyl butanoate;hydrochloride is CCC(C)O.CCCC(=O)OC.Cl.
What is the InChIKey of butan-2-ol;methyl butanoate;hydrochloride?
The InChIKey is BNUKHLVMJIFMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H10O.ClH/c1-3-4-5(6)7-2;1-3-4(2)5;/h3-4H2,1-2H3;4-5H,3H2,1-2H3;1H.
What are the key properties of butan-2-ol;methyl butanoate;hydrochloride?
butan-2-ol;methyl butanoate;hydrochloride has a molecular weight of 212.72 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;methyl butanoate;hydrochloride is sourced from PubChem (CID 157406696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).