bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate

C34H58O4 — CID 69419554

IUPACbis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
SMILESCCCCC(CCC(CC)CCC)OC(=O)c1cccc(C(=O)OC(CCCC)CCC(CC)CCC)c1
InChIInChI=1S/C34H58O4/c1-7-13-20-31(24-22-27(11-5)16-9-3)37-33(35)29-18-15-19-30(26-29)34(36)38-32(21-14-8-2)25-23-28(12-6)17-10-4/h15,18-19,26-28,31-32H,7-14,16-17,20-25H2,1-6H3
InChIKeyMTTQBTUBYZLPQL-UHFFFAOYSA-N
MW530.83 g/mol
LogP10.33
Rot. Bonds22

About bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate

bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate (PubChem CID 69419554) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
PubChem CID69419554
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Namebis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
SMILESCCCCC(CCC(CC)CCC)OC(=O)c1cccc(C(=O)OC(CCCC)CCC(CC)CCC)c1
InChIInChI=1S/C34H58O4/c1-7-13-20-31(24-22-27(11-5)16-9-3)37-33(35)29-18-15-19-30(26-29)34(36)38-32(21-14-8-2)25-23-28(12-6)17-10-4/h15,18-19,26-28,31-32H,7-14,16-17,20-25H2,1-6H3
InChIKeyMTTQBTUBYZLPQL-UHFFFAOYSA-N
XLogP10.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 91741149
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
pentadecan-5-yl 3-bromobenzoate
CID 603295
tridecan-5-yl 3-methylbenzoate
CID 531568
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
tetradecan-4-yl 3-methylbenzoate
CID 531571
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
decan-4-yl benzoate
CID 13141769
octan-3-yl benzoate
CID 12820016
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523

Frequently Asked Questions

What is the IUPAC name of bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate (CID 69419554) is bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate is CCCCC(CCC(CC)CCC)OC(=O)c1cccc(C(=O)OC(CCCC)CCC(CC)CCC)c1.
What is the InChIKey of bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate?
The InChIKey is MTTQBTUBYZLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/c1-7-13-20-31(24-22-27(11-5)16-9-3)37-33(35)29-18-15-19-30(26-29)34(36)38-32(21-14-8-2)25-23-28(12-6)17-10-4/h15,18-19,26-28,31-32H,7-14,16-17,20-25H2,1-6H3.
What are the key properties of bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate?
bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate has a molecular weight of 530.83 g/mol, XLogP of 10.33, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 69419554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).