2-icosan-9-ylbenzoate

C27H45O2- — CID 23205653

IUPAC2-icosan-9-ylbenzoate
SMILESCCCCCCCCCCCC(CCCCCCCC)c1ccccc1C(=O)[O-]
InChIInChI=1S/C27H46O2/c1-3-5-7-9-11-12-13-15-17-21-24(20-16-14-10-8-6-4-2)25-22-18-19-23-26(25)27(28)29/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/p-1
InChIKeyJHHJMDBLCDGJNV-UHFFFAOYSA-M
MW401.66 g/mol
LogP7.81
Rot. Bonds19

About 2-icosan-9-ylbenzoate

2-icosan-9-ylbenzoate (PubChem CID 23205653) has the molecular formula C27H45O2- and a molecular weight of 401.66 g/mol. Its IUPAC name is 2-icosan-9-ylbenzoate.

Molecular Properties

Compound Name2-icosan-9-ylbenzoate
PubChem CID23205653
Molecular FormulaC27H45O2-
Molecular Weight401.66 g/mol
Exact Mass401.34
IUPAC Name2-icosan-9-ylbenzoate
SMILESCCCCCCCCCCCC(CCCCCCCC)c1ccccc1C(=O)[O-]
InChIInChI=1S/C27H46O2/c1-3-5-7-9-11-12-13-15-17-21-24(20-16-14-10-8-6-4-2)25-22-18-19-23-26(25)27(28)29/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/p-1
InChIKeyJHHJMDBLCDGJNV-UHFFFAOYSA-M
XLogP7.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.66
LogP ≤ 57.81
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

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2-pentadecan-6-ylphenol
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3-docosan-11-ylphthalic acid
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formaldehyde;2-tridecan-5-ylphenol
CID 130205554
7-(2-hydroxyphenyl)octadecanoic acid
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[2-(2-hydroxydodecan-4-yl)phenyl]-phenylmethanone
CID 19975082
1-icosan-8-yl-2-nitrobenzene
CID 175494481
CID 66858642
CID 66858642
5-naphthalen-1-ylheptadecan-2-one
CID 142778100
2-icosan-9-ylaniline
CID 22408958

Frequently Asked Questions

What is the IUPAC name of 2-icosan-9-ylbenzoate?
The IUPAC name of 2-icosan-9-ylbenzoate (CID 23205653) is 2-icosan-9-ylbenzoate.
What is the SMILES notation for 2-icosan-9-ylbenzoate?
The canonical SMILES for 2-icosan-9-ylbenzoate is CCCCCCCCCCCC(CCCCCCCC)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-icosan-9-ylbenzoate?
The InChIKey is JHHJMDBLCDGJNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46O2/c1-3-5-7-9-11-12-13-15-17-21-24(20-16-14-10-8-6-4-2)25-22-18-19-23-26(25)27(28)29/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/p-1.
What are the key properties of 2-icosan-9-ylbenzoate?
2-icosan-9-ylbenzoate has a molecular weight of 401.66 g/mol, XLogP of 7.81, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosan-9-ylbenzoate is sourced from PubChem (CID 23205653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).