2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid

C22H34O4 — CID 162136661

IUPAC2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
SMILESCCC(CC)CCCCCC(C)CCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-4-18(5-2)12-8-6-7-11-17(3)15-16-26-22(25)20-14-10-9-13-19(20)21(23)24/h9-10,13-14,17-18H,4-8,11-12,15-16H2,1-3H3,(H,23,24)
InChIKeyZJJMNPLFHOMDAS-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.95
Rot. Bonds13

About 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid

2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid (PubChem CID 162136661) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
PubChem CID162136661
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
SMILESCCC(CC)CCCCCC(C)CCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C22H34O4/c1-4-18(5-2)12-8-6-7-11-17(3)15-16-26-22(25)20-14-10-9-13-19(20)21(23)24/h9-10,13-14,17-18H,4-8,11-12,15-16H2,1-3H3,(H,23,24)
InChIKeyZJJMNPLFHOMDAS-UHFFFAOYSA-N
XLogP5.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
CID 92951653
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CID 132604517
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
3,7,11-trimethyldodecyl 2-hydroxybenzoate
CID 166045663
3,7-dimethyloctyl 2-hydroxybenzoate
CID 166045648
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid?
The IUPAC name of 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid (CID 162136661) is 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid is CCC(CC)CCCCCC(C)CCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid?
The InChIKey is ZJJMNPLFHOMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-18(5-2)12-8-6-7-11-17(3)15-16-26-22(25)20-14-10-9-13-19(20)21(23)24/h9-10,13-14,17-18H,4-8,11-12,15-16H2,1-3H3,(H,23,24).
What are the key properties of 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid?
2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid is sourced from PubChem (CID 162136661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).