(2-heptadecylphenyl)phosphonic acid

C23H41O3P — CID 23434842

IUPAC(2-heptadecylphenyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCCc1ccccc1P(=O)(O)O
InChIInChI=1S/C23H41O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-23(22)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3,(H2,24,25,26)
InChIKeyDOBBYSNPAFTAAG-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.90
Rot. Bonds17

About (2-heptadecylphenyl)phosphonic acid

(2-heptadecylphenyl)phosphonic acid (PubChem CID 23434842) has the molecular formula C23H41O3P and a molecular weight of 396.55 g/mol. Its IUPAC name is (2-heptadecylphenyl)phosphonic acid.

Molecular Properties

Compound Name(2-heptadecylphenyl)phosphonic acid
PubChem CID23434842
Molecular FormulaC23H41O3P
Molecular Weight396.55 g/mol
Exact Mass396.28
IUPAC Name(2-heptadecylphenyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCCc1ccccc1P(=O)(O)O
InChIInChI=1S/C23H41O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-23(22)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3,(H2,24,25,26)
InChIKeyDOBBYSNPAFTAAG-UHFFFAOYSA-N
XLogP6.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(2-heptylphenyl)phosphoryl]-2-heptylbenzene
CID 156694182
2-dodecylphenol;phosphoric acid
CID 67396083
[2-(3-aminopropyl)phenyl]phosphonic acid
CID 54396529
(2-hydroxy-6-nonylphenyl)phosphonic acid
CID 68580026
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dioctylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173024798
1,2-di(tridecyl)benzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173300670
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of (2-heptadecylphenyl)phosphonic acid?
The IUPAC name of (2-heptadecylphenyl)phosphonic acid (CID 23434842) is (2-heptadecylphenyl)phosphonic acid.
What is the SMILES notation for (2-heptadecylphenyl)phosphonic acid?
The canonical SMILES for (2-heptadecylphenyl)phosphonic acid is CCCCCCCCCCCCCCCCCc1ccccc1P(=O)(O)O.
What is the InChIKey of (2-heptadecylphenyl)phosphonic acid?
The InChIKey is DOBBYSNPAFTAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21-23(22)27(24,25)26/h17-18,20-21H,2-16,19H2,1H3,(H2,24,25,26).
What are the key properties of (2-heptadecylphenyl)phosphonic acid?
(2-heptadecylphenyl)phosphonic acid has a molecular weight of 396.55 g/mol, XLogP of 6.90, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecylphenyl)phosphonic acid is sourced from PubChem (CID 23434842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).