(2R,3S)-3-butoxy-2-methylbutanoyl chloride

C9H17ClO2 — CID 57059107

IUPAC(2R,3S)-3-butoxy-2-methylbutanoyl chloride
SMILESCCCCO[C@@H](C)C(C)C(=O)Cl
InChIInChI=1S/C9H17ClO2/c1-4-5-6-12-8(3)7(2)9(10)11/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyVHUCTBMSDOCVNW-MQWKRIRWSA-N
MW192.69 g/mol
LogP2.59
Rot. Bonds6

About (2R,3S)-3-butoxy-2-methylbutanoyl chloride

(2R,3S)-3-butoxy-2-methylbutanoyl chloride (PubChem CID 57059107) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is (2R,3S)-3-butoxy-2-methylbutanoyl chloride.

Molecular Properties

Compound Name(2R,3S)-3-butoxy-2-methylbutanoyl chloride
PubChem CID57059107
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name(2R,3S)-3-butoxy-2-methylbutanoyl chloride
SMILESCCCCO[C@@H](C)C(C)C(=O)Cl
InChIInChI=1S/C9H17ClO2/c1-4-5-6-12-8(3)7(2)9(10)11/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyVHUCTBMSDOCVNW-MQWKRIRWSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3-tetrabutoxypropan-2-one
CID 546234
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
bis(3-butoxybutan-2-yl) hydrogen phosphate
CID 139431135
3-butoxybutan-2-yl dihydrogen phosphate
CID 139431139
(1R,2S)-2-butoxy-1-cyclopentylpropan-1-ol
CID 121465824
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
sodium 2-butoxypropanoate
CID 141029680
S-[(1S)-1-butoxyethyl] ethanethioate
CID 129365643
2-butoxy-3-hydroxybutanoic acid
CID 57027353
methyl 2-hydroxy-3-octadecoxybutanoate
CID 175428260
3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
CID 139834676

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-butoxy-2-methylbutanoyl chloride?
The IUPAC name of (2R,3S)-3-butoxy-2-methylbutanoyl chloride (CID 57059107) is (2R,3S)-3-butoxy-2-methylbutanoyl chloride.
What is the SMILES notation for (2R,3S)-3-butoxy-2-methylbutanoyl chloride?
The canonical SMILES for (2R,3S)-3-butoxy-2-methylbutanoyl chloride is CCCCO[C@@H](C)C(C)C(=O)Cl.
What is the InChIKey of (2R,3S)-3-butoxy-2-methylbutanoyl chloride?
The InChIKey is VHUCTBMSDOCVNW-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-4-5-6-12-8(3)7(2)9(10)11/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of (2R,3S)-3-butoxy-2-methylbutanoyl chloride?
(2R,3S)-3-butoxy-2-methylbutanoyl chloride has a molecular weight of 192.69 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-butoxy-2-methylbutanoyl chloride is sourced from PubChem (CID 57059107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).