1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate

C15H23ClO8 — CID 163924122

IUPAC1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate
SMILESCC(=O)OCC(COC(C)=O)OC(=O)CC(C)CC(=O)OC(C)Cl
InChIInChI=1S/C15H23ClO8/c1-9(5-14(19)23-10(2)16)6-15(20)24-13(7-21-11(3)17)8-22-12(4)18/h9-10,13H,5-8H2,1-4H3
InChIKeyRCYZNEGMTWPJGU-UHFFFAOYSA-N
MW366.79 g/mol
LogP1.57
Rot. Bonds10

About 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate

1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate (PubChem CID 163924122) has the molecular formula C15H23ClO8 and a molecular weight of 366.79 g/mol. Its IUPAC name is 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate
PubChem CID163924122
Molecular FormulaC15H23ClO8
Molecular Weight366.79 g/mol
Exact Mass366.11
IUPAC Name1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate
SMILESCC(=O)OCC(COC(C)=O)OC(=O)CC(C)CC(=O)OC(C)Cl
InChIInChI=1S/C15H23ClO8/c1-9(5-14(19)23-10(2)16)6-15(20)24-13(7-21-11(3)17)8-22-12(4)18/h9-10,13H,5-8H2,1-4H3
InChIKeyRCYZNEGMTWPJGU-UHFFFAOYSA-N
XLogP1.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
2-chloropropyl acetate
CID 527885
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate?
The IUPAC name of 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate (CID 163924122) is 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate.
What is the SMILES notation for 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate?
The canonical SMILES for 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate is CC(=O)OCC(COC(C)=O)OC(=O)CC(C)CC(=O)OC(C)Cl.
What is the InChIKey of 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate?
The InChIKey is RCYZNEGMTWPJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO8/c1-9(5-14(19)23-10(2)16)6-15(20)24-13(7-21-11(3)17)8-22-12(4)18/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate?
1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate has a molecular weight of 366.79 g/mol, XLogP of 1.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate is sourced from PubChem (CID 163924122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).