2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid

C16H21BrO4 — CID 18757330

IUPAC2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
SMILESCCCCCC(C)(C)OC(=O)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C16H21BrO4/c1-4-5-6-10-16(2,3)21-15(20)11-8-7-9-12(17)13(11)14(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyPPXNPSKQTULSIN-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.66
Rot. Bonds7

About 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid

2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid (PubChem CID 18757330) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
PubChem CID18757330
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
SMILESCCCCCC(C)(C)OC(=O)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C16H21BrO4/c1-4-5-6-10-16(2,3)21-15(20)11-8-7-9-12(17)13(11)14(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyPPXNPSKQTULSIN-UHFFFAOYSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.66
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

bis(2-methylheptan-2-yl) 3-iodobenzene-1,2-dicarboxylate
CID 69124798
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 69124393
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
3-octoxycarbonylphthalic acid
CID 141109904
[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate
CID 23126042

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid (CID 18757330) is 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid is CCCCCC(C)(C)OC(=O)c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid?
The InChIKey is PPXNPSKQTULSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-4-5-6-10-16(2,3)21-15(20)11-8-7-9-12(17)13(11)14(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19).
What are the key properties of 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid?
2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid has a molecular weight of 357.24 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 18757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).