1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate

C18H26O4 — CID 91727078

IUPAC1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
SMILESCCCCC(CCC)OC(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H26O4/c1-4-7-9-16(8-5-2)22-18(20)15-12-10-14(11-13-15)17(19)21-6-3/h10-13,16H,4-9H2,1-3H3
InChIKeyICCQBMHOWSGLJK-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.38
Rot. Bonds9

About 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate

1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate (PubChem CID 91727078) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
PubChem CID91727078
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
SMILESCCCCC(CCC)OC(=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H26O4/c1-4-7-9-16(8-5-2)22-18(20)15-12-10-14(11-13-15)17(19)21-6-3/h10-13,16H,4-9H2,1-3H3
InChIKeyICCQBMHOWSGLJK-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
tridecan-5-yl 4-bromobenzoate
CID 603242
decan-4-yl benzoate
CID 13141769
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
ethyl 4-(1-hydrazinylpentyl)benzoate
CID 58856235
tetradecan-4-yl 3-methylbenzoate
CID 531571
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate (CID 91727078) is 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate is CCCCC(CCC)OC(=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate?
The InChIKey is ICCQBMHOWSGLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-7-9-16(8-5-2)22-18(20)15-12-10-14(11-13-15)17(19)21-6-3/h10-13,16H,4-9H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate?
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91727078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).