2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid

C23H36O4 — CID 160726313

IUPAC2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
SMILESCCCOC(=O)c1cccc(CCCCCCCCCC(C)C)c1C(=O)O
InChIInChI=1S/C23H36O4/c1-4-17-27-23(26)20-16-12-15-19(21(20)22(24)25)14-11-9-7-5-6-8-10-13-18(2)3/h12,15-16,18H,4-11,13-14,17H2,1-3H3,(H,24,25)
InChIKeyRTTKXLWTSTWABZ-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.27
Rot. Bonds14

About 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid

2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid (PubChem CID 160726313) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
PubChem CID160726313
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
SMILESCCCOC(=O)c1cccc(CCCCCCCCCC(C)C)c1C(=O)O
InChIInChI=1S/C23H36O4/c1-4-17-27-23(26)20-16-12-15-19(21(20)22(24)25)14-11-9-7-5-6-8-10-13-18(2)3/h12,15-16,18H,4-11,13-14,17H2,1-3H3,(H,24,25)
InChIKeyRTTKXLWTSTWABZ-UHFFFAOYSA-N
XLogP6.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.27
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-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
3-(11-methyldodecyl)phthalic acid
CID 69475876
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185

Frequently Asked Questions

What is the IUPAC name of 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid?
The IUPAC name of 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid (CID 160726313) is 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid.
What is the SMILES notation for 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid?
The canonical SMILES for 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid is CCCOC(=O)c1cccc(CCCCCCCCCC(C)C)c1C(=O)O.
What is the InChIKey of 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid?
The InChIKey is RTTKXLWTSTWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-17-27-23(26)20-16-12-15-19(21(20)22(24)25)14-11-9-7-5-6-8-10-13-18(2)3/h12,15-16,18H,4-11,13-14,17H2,1-3H3,(H,24,25).
What are the key properties of 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid?
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid is sourced from PubChem (CID 160726313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).