1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate

C14H23Cl3O4 — CID 91704793

IUPAC1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H23Cl3O4/c1-11(2)6-5-9-20-12(18)7-3-4-8-13(19)21-10-14(15,16)17/h11H,3-10H2,1-2H3
InChIKeyOGDSRLIYUZDTOX-UHFFFAOYSA-N
MW361.69 g/mol
LogP4.44
Rot. Bonds10

About 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate

1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate (PubChem CID 91704793) has the molecular formula C14H23Cl3O4 and a molecular weight of 361.69 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
PubChem CID91704793
Molecular FormulaC14H23Cl3O4
Molecular Weight361.69 g/mol
Exact Mass360.07
IUPAC Name1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H23Cl3O4/c1-11(2)6-5-9-20-12(18)7-3-4-8-13(19)21-10-14(15,16)17/h11H,3-10H2,1-2H3
InChIKeyOGDSRLIYUZDTOX-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.69
LogP ≤ 54.44
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

bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791
4-methylpentyl 2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 6425234
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
bis(10-methylundecyl) octanedioate
CID 121388088

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate (CID 91704793) is 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate is CC(C)CCCOC(=O)CCCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate?
The InChIKey is OGDSRLIYUZDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl3O4/c1-11(2)6-5-9-20-12(18)7-3-4-8-13(19)21-10-14(15,16)17/h11H,3-10H2,1-2H3.
What are the key properties of 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate?
1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate has a molecular weight of 361.69 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 6-O-(2,2,2-trichloroethyl) hexanedioate is sourced from PubChem (CID 91704793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).