2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid

C21H33ClO2 — CID 21297987

IUPAC2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid
SMILESCC(C)CCCC(C)CCCC(C)Cc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C21H33ClO2/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-18-11-12-19(21(23)24)20(22)14-18/h11-12,14-17H,5-10,13H2,1-4H3,(H,23,24)
InChIKeyGGEXPIOGRGHLHE-UHFFFAOYSA-N
MW352.95 g/mol
LogP6.85
Rot. Bonds11

About 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid

2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid (PubChem CID 21297987) has the molecular formula C21H33ClO2 and a molecular weight of 352.95 g/mol. Its IUPAC name is 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid
PubChem CID21297987
Molecular FormulaC21H33ClO2
Molecular Weight352.95 g/mol
Exact Mass352.22
IUPAC Name2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid
SMILESCC(C)CCCC(C)CCCC(C)Cc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C21H33ClO2/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-18-11-12-19(21(23)24)20(22)14-18/h11-12,14-17H,5-10,13H2,1-4H3,(H,23,24)
InChIKeyGGEXPIOGRGHLHE-UHFFFAOYSA-N
XLogP6.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.95
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
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3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid
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N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
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1,4-bis[(3R)-3,7-dimethyloctyl]benzene
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2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
4-chloro-2-(5-methylhexylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid?
The IUPAC name of 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid (CID 21297987) is 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid is CC(C)CCCC(C)CCCC(C)Cc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid?
The InChIKey is GGEXPIOGRGHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO2/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-18-11-12-19(21(23)24)20(22)14-18/h11-12,14-17H,5-10,13H2,1-4H3,(H,23,24).
What are the key properties of 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid?
2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid has a molecular weight of 352.95 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,6,10-trimethylundecyl)benzoic acid is sourced from PubChem (CID 21297987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).