2-(8-methylnonan-3-yloxycarbonyl)benzoic acid

C18H26O4 — CID 54148772

IUPAC2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
SMILESCCC(CCCCC(C)C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H26O4/c1-4-14(10-6-5-9-13(2)3)22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyOGGHHUDISUJORU-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.54
Rot. Bonds9

About 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid

2-(8-methylnonan-3-yloxycarbonyl)benzoic acid (PubChem CID 54148772) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
PubChem CID54148772
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
SMILESCCC(CCCCC(C)C)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H26O4/c1-4-14(10-6-5-9-13(2)3)22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyOGGHHUDISUJORU-UHFFFAOYSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.54
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-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-(1-chlorooctan-3-yloxycarbonyl)benzoic acid
CID 69030749
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
CID 139819125
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid (CID 54148772) is 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid is CCC(CCCCC(C)C)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid?
The InChIKey is OGGHHUDISUJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-14(10-6-5-9-13(2)3)22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid?
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 54148772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).