2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid

C17H22O6 — CID 154405677

IUPAC2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
SMILESCC(C)(CCCCCOC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C17H22O6/c1-17(2,16(21)22)10-6-3-7-11-23-15(20)13-9-5-4-8-12(13)14(18)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyWSFVAVYCKOHYPH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.21
Rot. Bonds9

About 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid

2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid (PubChem CID 154405677) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
PubChem CID154405677
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
SMILESCC(C)(CCCCCOC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C17H22O6/c1-17(2,16(21)22)10-6-3-7-11-23-15(20)13-9-5-4-8-12(13)14(18)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyWSFVAVYCKOHYPH-UHFFFAOYSA-N
XLogP3.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 156770973
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CID 54547139
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CID 157320546
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
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CID 141316421
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884

Frequently Asked Questions

What is the IUPAC name of 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid?
The IUPAC name of 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid (CID 154405677) is 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid is CC(C)(CCCCCOC(=O)c1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid?
The InChIKey is WSFVAVYCKOHYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2,16(21)22)10-6-3-7-11-23-15(20)13-9-5-4-8-12(13)14(18)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid?
2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid is sourced from PubChem (CID 154405677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).