3-O-(1-chloropentyl) 1-O-ethyl propanedioate

C10H17ClO4 — CID 174303484

IUPAC3-O-(1-chloropentyl) 1-O-ethyl propanedioate
SMILESCCCCC(Cl)OC(=O)CC(=O)OCC
InChIInChI=1S/C10H17ClO4/c1-3-5-6-8(11)15-10(13)7-9(12)14-4-2/h8H,3-7H2,1-2H3
InChIKeyCBSGDFJTEUJEMJ-UHFFFAOYSA-N
MW236.69 g/mol
LogP2.24
Rot. Bonds7

About 3-O-(1-chloropentyl) 1-O-ethyl propanedioate

3-O-(1-chloropentyl) 1-O-ethyl propanedioate (PubChem CID 174303484) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is 3-O-(1-chloropentyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(1-chloropentyl) 1-O-ethyl propanedioate
PubChem CID174303484
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name3-O-(1-chloropentyl) 1-O-ethyl propanedioate
SMILESCCCCC(Cl)OC(=O)CC(=O)OCC
InChIInChI=1S/C10H17ClO4/c1-3-5-6-8(11)15-10(13)7-9(12)14-4-2/h8H,3-7H2,1-2H3
InChIKeyCBSGDFJTEUJEMJ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-chloropentyl 2-aminoacetate
CID 155272437
bis(1-chloropentyl) dodecanedioate
CID 174646222
bis(1-chloropentyl) 2-hydroxybutanedioate
CID 174547129
butane;diethyl propanedioate
CID 87110467
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
1-chlorooctyl methyl carbonate
CID 88749433
potassium;diethyl propanedioate;sulfanide
CID 159289328
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 4-acetyl-3-oxooctanoate
CID 174725021
ethyl 3-(ethylamino)heptanoate
CID 65233712

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-chloropentyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(1-chloropentyl) 1-O-ethyl propanedioate (CID 174303484) is 3-O-(1-chloropentyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(1-chloropentyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(1-chloropentyl) 1-O-ethyl propanedioate is CCCCC(Cl)OC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-(1-chloropentyl) 1-O-ethyl propanedioate?
The InChIKey is CBSGDFJTEUJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-3-5-6-8(11)15-10(13)7-9(12)14-4-2/h8H,3-7H2,1-2H3.
What are the key properties of 3-O-(1-chloropentyl) 1-O-ethyl propanedioate?
3-O-(1-chloropentyl) 1-O-ethyl propanedioate has a molecular weight of 236.69 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-chloropentyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 174303484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).