didecan-2-yl benzene-1,4-dicarboxylate

C28H46O4 — CID 91724696

IUPACdidecan-2-yl benzene-1,4-dicarboxylate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(C(=O)OC(C)CCCCCCCC)cc1
InChIInChI=1S/C28H46O4/c1-5-7-9-11-13-15-17-23(3)31-27(29)25-19-21-26(22-20-25)28(30)32-24(4)18-16-14-12-10-8-6-2/h19-24H,5-18H2,1-4H3
InChIKeyHSTAJYHZYWZBPW-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.28
Rot. Bonds18

About didecan-2-yl benzene-1,4-dicarboxylate

didecan-2-yl benzene-1,4-dicarboxylate (PubChem CID 91724696) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is didecan-2-yl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedidecan-2-yl benzene-1,4-dicarboxylate
PubChem CID91724696
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namedidecan-2-yl benzene-1,4-dicarboxylate
SMILESCCCCCCCCC(C)OC(=O)c1ccc(C(=O)OC(C)CCCCCCCC)cc1
InChIInChI=1S/C28H46O4/c1-5-7-9-11-13-15-17-23(3)31-27(29)25-19-21-26(22-20-25)28(30)32-24(4)18-16-14-12-10-8-6-2/h19-24H,5-18H2,1-4H3
InChIKeyHSTAJYHZYWZBPW-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.28
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

[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
octan-2-yl 4-cyanobenzoate
CID 582576
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
octan-2-yl 4-acetamidobenzoate
CID 102596170
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078

Frequently Asked Questions

What is the IUPAC name of didecan-2-yl benzene-1,4-dicarboxylate?
The IUPAC name of didecan-2-yl benzene-1,4-dicarboxylate (CID 91724696) is didecan-2-yl benzene-1,4-dicarboxylate.
What is the SMILES notation for didecan-2-yl benzene-1,4-dicarboxylate?
The canonical SMILES for didecan-2-yl benzene-1,4-dicarboxylate is CCCCCCCCC(C)OC(=O)c1ccc(C(=O)OC(C)CCCCCCCC)cc1.
What is the InChIKey of didecan-2-yl benzene-1,4-dicarboxylate?
The InChIKey is HSTAJYHZYWZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-5-7-9-11-13-15-17-23(3)31-27(29)25-19-21-26(22-20-25)28(30)32-24(4)18-16-14-12-10-8-6-2/h19-24H,5-18H2,1-4H3.
What are the key properties of didecan-2-yl benzene-1,4-dicarboxylate?
didecan-2-yl benzene-1,4-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 8.28, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecan-2-yl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91724696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).