10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate

C17H31ClO4 — CID 91739454

IUPAC10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCC(C)Cl
InChIInChI=1S/C17H31ClO4/c1-14(2)12-21-16(19)10-8-6-4-5-7-9-11-17(20)22-13-15(3)18/h14-15H,4-13H2,1-3H3
InChIKeyXJHDWUFLKOULST-UHFFFAOYSA-N
MW334.88 g/mol
LogP4.48
Rot. Bonds13

About 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate

10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate (PubChem CID 91739454) has the molecular formula C17H31ClO4 and a molecular weight of 334.88 g/mol. Its IUPAC name is 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
PubChem CID91739454
Molecular FormulaC17H31ClO4
Molecular Weight334.88 g/mol
Exact Mass334.19
IUPAC Name10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCC(C)Cl
InChIInChI=1S/C17H31ClO4/c1-14(2)12-21-16(19)10-8-6-4-5-7-9-11-17(20)22-13-15(3)18/h14-15H,4-13H2,1-3H3
InChIKeyXJHDWUFLKOULST-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 54.48
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

1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
CID 91729136
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate
CID 91708842
2-methylpropyl 5-methoxypentanoate
CID 134561762
1-O-butyl 5-O-(2-chloropropyl) pentanedioate
CID 91708596
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
bis(2-methylpropyl) 2,3-dimethylhexadecanedioate
CID 87116791

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate?
The IUPAC name of 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate (CID 91739454) is 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)OCC(C)Cl.
What is the InChIKey of 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate?
The InChIKey is XJHDWUFLKOULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClO4/c1-14(2)12-21-16(19)10-8-6-4-5-7-9-11-17(20)22-13-15(3)18/h14-15H,4-13H2,1-3H3.
What are the key properties of 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate?
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate has a molecular weight of 334.88 g/mol, XLogP of 4.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91739454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).