4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid

C20H29ClO4 — CID 139911680

IUPAC4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
SMILESCCCCC(CCC(C)C)OC(=O)c1cc(Cl)c(CC)cc1C(=O)O
InChIInChI=1S/C20H29ClO4/c1-5-7-8-15(10-9-13(3)4)25-20(24)17-12-18(21)14(6-2)11-16(17)19(22)23/h11-13,15H,5-10H2,1-4H3,(H,22,23)
InChIKeySCSMQJVOWJOHES-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.75
Rot. Bonds10

About 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid

4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid (PubChem CID 139911680) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
PubChem CID139911680
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
SMILESCCCCC(CCC(C)C)OC(=O)c1cc(Cl)c(CC)cc1C(=O)O
InChIInChI=1S/C20H29ClO4/c1-5-7-8-15(10-9-13(3)4)25-20(24)17-12-18(21)14(6-2)11-16(17)19(22)23/h11-13,15H,5-10H2,1-4H3,(H,22,23)
InChIKeySCSMQJVOWJOHES-UHFFFAOYSA-N
XLogP5.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69124828
5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 69124389
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid
CID 69124975
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid (CID 139911680) is 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid is CCCCC(CCC(C)C)OC(=O)c1cc(Cl)c(CC)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The InChIKey is SCSMQJVOWJOHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-5-7-8-15(10-9-13(3)4)25-20(24)17-12-18(21)14(6-2)11-16(17)19(22)23/h11-13,15H,5-10H2,1-4H3,(H,22,23).
What are the key properties of 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid has a molecular weight of 368.90 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 139911680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).