2-(2-methyldecan-3-yloxycarbonyl)benzoic acid

C19H28O4 — CID 141242494

IUPAC2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
SMILESCCCCCCCC(OC(=O)c1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C19H28O4/c1-4-5-6-7-8-13-17(14(2)3)23-19(22)16-12-10-9-11-15(16)18(20)21/h9-12,14,17H,4-8,13H2,1-3H3,(H,20,21)
InChIKeyVQRDXKYWXCFPMQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.93
Rot. Bonds10

About 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid

2-(2-methyldecan-3-yloxycarbonyl)benzoic acid (PubChem CID 141242494) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
PubChem CID141242494
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
SMILESCCCCCCCC(OC(=O)c1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C19H28O4/c1-4-5-6-7-8-13-17(14(2)3)23-19(22)16-12-10-9-11-15(16)18(20)21/h9-12,14,17H,4-8,13H2,1-3H3,(H,20,21)
InChIKeyVQRDXKYWXCFPMQ-UHFFFAOYSA-N
XLogP4.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.93
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-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 91719615
decane;phthalic acid
CID 158763790
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
CID 139819125

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid (CID 141242494) is 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid is CCCCCCCC(OC(=O)c1ccccc1C(=O)O)C(C)C.
What is the InChIKey of 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid?
The InChIKey is VQRDXKYWXCFPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-6-7-8-13-17(14(2)3)23-19(22)16-12-10-9-11-15(16)18(20)21/h9-12,14,17H,4-8,13H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid?
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyldecan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 141242494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).