2-(2-phosphonophenyl)hexanoic acid

C12H17O5P — CID 66706013

IUPAC2-(2-phosphonophenyl)hexanoic acid
SMILESCCCCC(C(=O)O)c1ccccc1P(=O)(O)O
InChIInChI=1S/C12H17O5P/c1-2-3-6-10(12(13)14)9-7-4-5-8-11(9)18(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H2,15,16,17)
InChIKeyNMTYCMPGROTRSR-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.85
Rot. Bonds6

About 2-(2-phosphonophenyl)hexanoic acid

2-(2-phosphonophenyl)hexanoic acid (PubChem CID 66706013) has the molecular formula C12H17O5P and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-(2-phosphonophenyl)hexanoic acid.

Molecular Properties

Compound Name2-(2-phosphonophenyl)hexanoic acid
PubChem CID66706013
Molecular FormulaC12H17O5P
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name2-(2-phosphonophenyl)hexanoic acid
SMILESCCCCC(C(=O)O)c1ccccc1P(=O)(O)O
InChIInChI=1S/C12H17O5P/c1-2-3-6-10(12(13)14)9-7-4-5-8-11(9)18(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H2,15,16,17)
InChIKeyNMTYCMPGROTRSR-UHFFFAOYSA-N
XLogP1.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 79439623
2-naphthalen-1-yldodecanoic acid
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2-(2-ethoxyphenyl)octanoic acid
CID 174447209
2-(2-methylphenyl)hexanedioic acid
CID 135381848
2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
CID 69479552
2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
CID 69480674
2-(2-phenylphenyl)pentanoic acid
CID 67565626
2-(1-carboxybutyl)benzoic acid
CID 51041232
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
CID 69479694
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
2-(2,3-difluoro-4-methylphenyl)hexanoic acid
CID 107514223

Frequently Asked Questions

What is the IUPAC name of 2-(2-phosphonophenyl)hexanoic acid?
The IUPAC name of 2-(2-phosphonophenyl)hexanoic acid (CID 66706013) is 2-(2-phosphonophenyl)hexanoic acid.
What is the SMILES notation for 2-(2-phosphonophenyl)hexanoic acid?
The canonical SMILES for 2-(2-phosphonophenyl)hexanoic acid is CCCCC(C(=O)O)c1ccccc1P(=O)(O)O.
What is the InChIKey of 2-(2-phosphonophenyl)hexanoic acid?
The InChIKey is NMTYCMPGROTRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5P/c1-2-3-6-10(12(13)14)9-7-4-5-8-11(9)18(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H,13,14)(H2,15,16,17).
What are the key properties of 2-(2-phosphonophenyl)hexanoic acid?
2-(2-phosphonophenyl)hexanoic acid has a molecular weight of 272.24 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phosphonophenyl)hexanoic acid is sourced from PubChem (CID 66706013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).