diheptan-3-yl benzene-1,4-dicarboxylate

C22H34O4 — CID 66810889

IUPACdiheptan-3-yl benzene-1,4-dicarboxylate
SMILESCCCCC(CC)OC(=O)c1ccc(C(=O)OC(CC)CCCC)cc1
InChIInChI=1S/C22H34O4/c1-5-9-11-19(7-3)25-21(23)17-13-15-18(16-14-17)22(24)26-20(8-4)12-10-6-2/h13-16,19-20H,5-12H2,1-4H3
InChIKeyXXPGHXKLLNNVCP-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.94
Rot. Bonds12

About diheptan-3-yl benzene-1,4-dicarboxylate

diheptan-3-yl benzene-1,4-dicarboxylate (PubChem CID 66810889) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is diheptan-3-yl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediheptan-3-yl benzene-1,4-dicarboxylate
PubChem CID66810889
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namediheptan-3-yl benzene-1,4-dicarboxylate
SMILESCCCCC(CC)OC(=O)c1ccc(C(=O)OC(CC)CCCC)cc1
InChIInChI=1S/C22H34O4/c1-5-9-11-19(7-3)25-21(23)17-13-15-18(16-14-17)22(24)26-20(8-4)12-10-6-2/h13-16,19-20H,5-12H2,1-4H3
InChIKeyXXPGHXKLLNNVCP-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
octan-3-yl benzoate
CID 12820016
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
tridecan-5-yl 4-bromobenzoate
CID 603242
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
pentan-3-yl 4-acetylbenzoate
CID 90396441
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744

Frequently Asked Questions

What is the IUPAC name of diheptan-3-yl benzene-1,4-dicarboxylate?
The IUPAC name of diheptan-3-yl benzene-1,4-dicarboxylate (CID 66810889) is diheptan-3-yl benzene-1,4-dicarboxylate.
What is the SMILES notation for diheptan-3-yl benzene-1,4-dicarboxylate?
The canonical SMILES for diheptan-3-yl benzene-1,4-dicarboxylate is CCCCC(CC)OC(=O)c1ccc(C(=O)OC(CC)CCCC)cc1.
What is the InChIKey of diheptan-3-yl benzene-1,4-dicarboxylate?
The InChIKey is XXPGHXKLLNNVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-9-11-19(7-3)25-21(23)17-13-15-18(16-14-17)22(24)26-20(8-4)12-10-6-2/h13-16,19-20H,5-12H2,1-4H3.
What are the key properties of diheptan-3-yl benzene-1,4-dicarboxylate?
diheptan-3-yl benzene-1,4-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptan-3-yl benzene-1,4-dicarboxylate is sourced from PubChem (CID 66810889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).