butyl 3-acetyloxy-4-chlorobutanoate

C10H17ClO4 — CID 139957299

IUPACbutyl 3-acetyloxy-4-chlorobutanoate
SMILESCCCCOC(=O)CC(CCl)OC(C)=O
InChIInChI=1S/C10H17ClO4/c1-3-4-5-14-10(13)6-9(7-11)15-8(2)12/h9H,3-7H2,1-2H3
InChIKeyONNFQDPZZNYXDF-UHFFFAOYSA-N
MW236.69 g/mol
LogP1.89
Rot. Bonds7

About butyl 3-acetyloxy-4-chlorobutanoate

butyl 3-acetyloxy-4-chlorobutanoate (PubChem CID 139957299) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is butyl 3-acetyloxy-4-chlorobutanoate.

Molecular Properties

Compound Namebutyl 3-acetyloxy-4-chlorobutanoate
PubChem CID139957299
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Namebutyl 3-acetyloxy-4-chlorobutanoate
SMILESCCCCOC(=O)CC(CCl)OC(C)=O
InChIInChI=1S/C10H17ClO4/c1-3-4-5-14-10(13)6-9(7-11)15-8(2)12/h9H,3-7H2,1-2H3
InChIKeyONNFQDPZZNYXDF-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 3-acetyloxy-4-iodobutanoate
CID 139957365
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
butyl 3-(2-chloroacetyl)oxy-4-iodobutanoate
CID 139957330
(1-chloro-4-oxoheptan-2-yl) acetate
CID 86218357
1-chlorobutan-2-yl acetate
CID 12575174
decyl 3-acetyloxybutanoate
CID 162352833
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
CID 139957401
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835

Frequently Asked Questions

What is the IUPAC name of butyl 3-acetyloxy-4-chlorobutanoate?
The IUPAC name of butyl 3-acetyloxy-4-chlorobutanoate (CID 139957299) is butyl 3-acetyloxy-4-chlorobutanoate.
What is the SMILES notation for butyl 3-acetyloxy-4-chlorobutanoate?
The canonical SMILES for butyl 3-acetyloxy-4-chlorobutanoate is CCCCOC(=O)CC(CCl)OC(C)=O.
What is the InChIKey of butyl 3-acetyloxy-4-chlorobutanoate?
The InChIKey is ONNFQDPZZNYXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-3-4-5-14-10(13)6-9(7-11)15-8(2)12/h9H,3-7H2,1-2H3.
What are the key properties of butyl 3-acetyloxy-4-chlorobutanoate?
butyl 3-acetyloxy-4-chlorobutanoate has a molecular weight of 236.69 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-acetyloxy-4-chlorobutanoate is sourced from PubChem (CID 139957299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).