7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate

C19H36O4 — CID 91718206

IUPAC7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
SMILESCCCCC(CC)COC(=O)CCCCCC(=O)OCC(C)C
InChIInChI=1S/C19H36O4/c1-5-7-11-17(6-2)15-23-19(21)13-10-8-9-12-18(20)22-14-16(3)4/h16-17H,5-15H2,1-4H3
InChIKeyYLPMBERALXKHAH-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds14

About 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate

7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate (PubChem CID 91718206) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate.

Molecular Properties

Compound Name7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
PubChem CID91718206
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
SMILESCCCCC(CC)COC(=O)CCCCCC(=O)OCC(C)C
InChIInChI=1S/C19H36O4/c1-5-7-11-17(6-2)15-23-19(21)13-10-8-9-12-18(20)22-14-16(3)4/h16-17H,5-15H2,1-4H3
InChIKeyYLPMBERALXKHAH-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 10-oxodecanoate
CID 71343959
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
2-ethylhexyl 6-aminohexanoate
CID 61302097
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113

Frequently Asked Questions

What is the IUPAC name of 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate?
The IUPAC name of 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate (CID 91718206) is 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate.
What is the SMILES notation for 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate?
The canonical SMILES for 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate is CCCCC(CC)COC(=O)CCCCCC(=O)OCC(C)C.
What is the InChIKey of 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate?
The InChIKey is YLPMBERALXKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-7-11-17(6-2)15-23-19(21)13-10-8-9-12-18(20)22-14-16(3)4/h16-17H,5-15H2,1-4H3.
What are the key properties of 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate?
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate is sourced from PubChem (CID 91718206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).