6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate

C15H19ClO4 — CID 91704853

IUPAC6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C15H19ClO4/c1-3-19-14(17)6-4-5-7-15(18)20-13-10-11(2)8-9-12(13)16/h8-10H,3-7H2,1-2H3
InChIKeyKBSHCVCALKHYFO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.68
Rot. Bonds7

About 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate

6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate (PubChem CID 91704853) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate.

Molecular Properties

Compound Name6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
PubChem CID91704853
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C15H19ClO4/c1-3-19-14(17)6-4-5-7-15(18)20-13-10-11(2)8-9-12(13)16/h8-10H,3-7H2,1-2H3
InChIKeyKBSHCVCALKHYFO-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate?
The IUPAC name of 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate (CID 91704853) is 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate.
What is the SMILES notation for 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate?
The canonical SMILES for 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate is CCOC(=O)CCCCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate?
The InChIKey is KBSHCVCALKHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-3-19-14(17)6-4-5-7-15(18)20-13-10-11(2)8-9-12(13)16/h8-10H,3-7H2,1-2H3.
What are the key properties of 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate?
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate has a molecular weight of 298.77 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate is sourced from PubChem (CID 91704853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).