1-O-butyl 5-O-(2-chloropropyl) pentanedioate

C12H21ClO4 — CID 91708596

IUPAC1-O-butyl 5-O-(2-chloropropyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC(C)Cl
InChIInChI=1S/C12H21ClO4/c1-3-4-8-16-11(14)6-5-7-12(15)17-9-10(2)13/h10H,3-9H2,1-2H3
InChIKeyJAXBVRVWYSMYEX-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.67
Rot. Bonds9

About 1-O-butyl 5-O-(2-chloropropyl) pentanedioate

1-O-butyl 5-O-(2-chloropropyl) pentanedioate (PubChem CID 91708596) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-chloropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-chloropropyl) pentanedioate
PubChem CID91708596
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Name1-O-butyl 5-O-(2-chloropropyl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC(C)Cl
InChIInChI=1S/C12H21ClO4/c1-3-4-8-16-11(14)6-5-7-12(15)17-9-10(2)13/h10H,3-9H2,1-2H3
InChIKeyJAXBVRVWYSMYEX-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.67
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

5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate
CID 91708842
dibutyl heptadecanedioate
CID 87117348
5-chlorohexyl hexadecanoate
CID 10992404
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
3-chlorobutyl hexadecanoate
CID 10947996
4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
CID 91702908
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-chloropropyl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-chloropropyl) pentanedioate (CID 91708596) is 1-O-butyl 5-O-(2-chloropropyl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-chloropropyl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-chloropropyl) pentanedioate is CCCCOC(=O)CCCC(=O)OCC(C)Cl.
What is the InChIKey of 1-O-butyl 5-O-(2-chloropropyl) pentanedioate?
The InChIKey is JAXBVRVWYSMYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-3-4-8-16-11(14)6-5-7-12(15)17-9-10(2)13/h10H,3-9H2,1-2H3.
What are the key properties of 1-O-butyl 5-O-(2-chloropropyl) pentanedioate?
1-O-butyl 5-O-(2-chloropropyl) pentanedioate has a molecular weight of 264.75 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-chloropropyl) pentanedioate is sourced from PubChem (CID 91708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).