2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid

C22H34O4 — CID 154394626

IUPAC2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
SMILESCCCCC(CC)(CC)C(CC(C)C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-6-9-14-22(7-2,8-3)19(15-16(4)5)26-21(25)18-13-11-10-12-17(18)20(23)24/h10-13,16,19H,6-9,14-15H2,1-5H3,(H,23,24)
InChIKeyAZQYQIRDBAFCBB-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.95
Rot. Bonds11

About 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid

2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid (PubChem CID 154394626) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
PubChem CID154394626
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid
SMILESCCCCC(CC)(CC)C(CC(C)C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-6-9-14-22(7-2,8-3)19(15-16(4)5)26-21(25)18-13-11-10-12-17(18)20(23)24/h10-13,16,19H,6-9,14-15H2,1-5H3,(H,23,24)
InChIKeyAZQYQIRDBAFCBB-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 141231360
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid
CID 7311848
2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid
CID 175042093
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid (CID 154394626) is 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid is CCCCC(CC)(CC)C(CC(C)C)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid?
The InChIKey is AZQYQIRDBAFCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-9-14-22(7-2,8-3)19(15-16(4)5)26-21(25)18-13-11-10-12-17(18)20(23)24/h10-13,16,19H,6-9,14-15H2,1-5H3,(H,23,24).
What are the key properties of 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid?
2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-diethyl-2-methylnonan-4-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 154394626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).