propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate

C9H15ClO4 — CID 101216826

IUPACpropan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate
SMILESCC(=O)O[C@H](CCl)CC(=O)OC(C)C
InChIInChI=1S/C9H15ClO4/c1-6(2)13-9(12)4-8(5-10)14-7(3)11/h6,8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyNTJFNXNSPFXPCY-QMMMGPOBSA-N
MW222.67 g/mol
LogP1.50
Rot. Bonds5

About propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate

propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate (PubChem CID 101216826) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate
PubChem CID101216826
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Namepropan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate
SMILESCC(=O)O[C@H](CCl)CC(=O)OC(C)C
InChIInChI=1S/C9H15ClO4/c1-6(2)13-9(12)4-8(5-10)14-7(3)11/h6,8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyNTJFNXNSPFXPCY-QMMMGPOBSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
butyl 3-acetyloxy-4-chlorobutanoate
CID 139957299
1-chlorobutan-2-yl acetate
CID 12575174
(1-chloro-4-oxoheptan-2-yl) acetate
CID 86218357
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
propane;propan-2-yl acetate
CID 23325886
propan-2-yl acetate;hydrochloride
CID 87336432
propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589
propan-2-one;propan-2-yl propanoate
CID 161266557
propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate?
The IUPAC name of propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate (CID 101216826) is propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate.
What is the SMILES notation for propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate?
The canonical SMILES for propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate is CC(=O)O[C@H](CCl)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate?
The InChIKey is NTJFNXNSPFXPCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-6(2)13-9(12)4-8(5-10)14-7(3)11/h6,8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate?
propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate has a molecular weight of 222.67 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-acetyloxy-4-chlorobutanoate is sourced from PubChem (CID 101216826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).