2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid

C22H34O4 — CID 141029349

IUPAC2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(CC)(CC)C(CC)(CC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-6-11-16-21(7-2,8-3)22(9-4,10-5)26-20(25)18-15-13-12-14-17(18)19(23)24/h12-15H,6-11,16H2,1-5H3,(H,23,24)
InChIKeyUSBCZVSPTWBGQG-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.10
Rot. Bonds11

About 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid

2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid (PubChem CID 141029349) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
PubChem CID141029349
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
SMILESCCCCC(CC)(CC)C(CC)(CC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-6-11-16-21(7-2,8-3)22(9-4,10-5)26-20(25)18-15-13-12-14-17(18)19(23)24/h12-15H,6-11,16H2,1-5H3,(H,23,24)
InChIKeyUSBCZVSPTWBGQG-UHFFFAOYSA-N
XLogP6.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 54297089
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CID 153324580
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
decane;phthalic acid
CID 158763790
2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
CID 154394626
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-[2-(2-butylphenyl)propan-2-yloxycarbonyl]benzoic acid
CID 154356582
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
2-butoxycarbonylbenzoic acid;phenol
CID 159812371

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid (CID 141029349) is 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid is CCCCC(CC)(CC)C(CC)(CC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid?
The InChIKey is USBCZVSPTWBGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-11-16-21(7-2,8-3)22(9-4,10-5)26-20(25)18-15-13-12-14-17(18)19(23)24/h12-15H,6-11,16H2,1-5H3,(H,23,24).
What are the key properties of 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid?
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 141029349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).