[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate

C34H60O2 — CID 122231048

IUPAC[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C34H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-29(2)26-30(3)27-31(4)28-32(5)36-34(35)33-24-21-19-22-25-33/h19,21-22,24-25,29-32H,6-18,20,23,26-28H2,1-5H3/t29-,30-,31-,32+/m0/s1
InChIKeyBJGMAJMMUNEWSQ-RTNMLALUSA-N
MW500.85 g/mol
LogP11.18
Rot. Bonds23

About [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate

[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate (PubChem CID 122231048) has the molecular formula C34H60O2 and a molecular weight of 500.85 g/mol. Its IUPAC name is [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
PubChem CID122231048
Molecular FormulaC34H60O2
Molecular Weight500.85 g/mol
Exact Mass500.46
IUPAC Name[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C34H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-29(2)26-30(3)27-31(4)28-32(5)36-34(35)33-24-21-19-22-25-33/h19,21-22,24-25,29-32H,6-18,20,23,26-28H2,1-5H3/t29-,30-,31-,32+/m0/s1
InChIKeyBJGMAJMMUNEWSQ-RTNMLALUSA-N
XLogP11.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
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CID 54112556
[(2S)-pentan-2-yl] benzoate
CID 101019298
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
decan-4-yl benzoate
CID 13141769
5-methyldecyl benzoate
CID 100952637
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
2-aminodecyl benzoate
CID 141308993

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate?
The IUPAC name of [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate (CID 122231048) is [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate.
What is the SMILES notation for [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate?
The canonical SMILES for [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate is CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate?
The InChIKey is BJGMAJMMUNEWSQ-RTNMLALUSA-N. The full InChI is InChI=1S/C34H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-29(2)26-30(3)27-31(4)28-32(5)36-34(35)33-24-21-19-22-25-33/h19,21-22,24-25,29-32H,6-18,20,23,26-28H2,1-5H3/t29-,30-,31-,32+/m0/s1.
What are the key properties of [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate?
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate has a molecular weight of 500.85 g/mol, XLogP of 11.18, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate is sourced from PubChem (CID 122231048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).