(2-dodecan-5-ylphenyl)methylphosphonic acid

C19H33O3P — CID 23341409

IUPAC(2-dodecan-5-ylphenyl)methylphosphonic acid
SMILESCCCCCCCC(CCCC)c1ccccc1CP(=O)(O)O
InChIInChI=1S/C19H33O3P/c1-3-5-7-8-9-13-17(12-6-4-2)19-15-11-10-14-18(19)16-23(20,21)22/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3,(H2,20,21,22)
InChIKeyRQRVXWTZXCMHHW-UHFFFAOYSA-N
MW340.44 g/mol
LogP6.00
Rot. Bonds12

About (2-dodecan-5-ylphenyl)methylphosphonic acid

(2-dodecan-5-ylphenyl)methylphosphonic acid (PubChem CID 23341409) has the molecular formula C19H33O3P and a molecular weight of 340.44 g/mol. Its IUPAC name is (2-dodecan-5-ylphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(2-dodecan-5-ylphenyl)methylphosphonic acid
PubChem CID23341409
Molecular FormulaC19H33O3P
Molecular Weight340.44 g/mol
Exact Mass340.22
IUPAC Name(2-dodecan-5-ylphenyl)methylphosphonic acid
SMILESCCCCCCCC(CCCC)c1ccccc1CP(=O)(O)O
InChIInChI=1S/C19H33O3P/c1-3-5-7-8-9-13-17(12-6-4-2)19-15-11-10-14-18(19)16-23(20,21)22/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3,(H2,20,21,22)
InChIKeyRQRVXWTZXCMHHW-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.00
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

formaldehyde;2-tridecan-5-ylphenol
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CID 19808859
2-icosan-9-ylbenzoate
CID 23205653
(2-ethylphenyl)methylphosphonic acid
CID 70598773
2-icosan-9-ylaniline
CID 22408958
1-decan-5-ylnaphthalene
CID 14029915
2-dodecan-3-ylphenol
CID 12820018
1-hexadecan-6-ylnaphthalene
CID 14029925
1-tetracosan-9-ylnaphthalene
CID 175897855
2-tetradecan-3-ylphenol
CID 66866793
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779

Frequently Asked Questions

What is the IUPAC name of (2-dodecan-5-ylphenyl)methylphosphonic acid?
The IUPAC name of (2-dodecan-5-ylphenyl)methylphosphonic acid (CID 23341409) is (2-dodecan-5-ylphenyl)methylphosphonic acid.
What is the SMILES notation for (2-dodecan-5-ylphenyl)methylphosphonic acid?
The canonical SMILES for (2-dodecan-5-ylphenyl)methylphosphonic acid is CCCCCCCC(CCCC)c1ccccc1CP(=O)(O)O.
What is the InChIKey of (2-dodecan-5-ylphenyl)methylphosphonic acid?
The InChIKey is RQRVXWTZXCMHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O3P/c1-3-5-7-8-9-13-17(12-6-4-2)19-15-11-10-14-18(19)16-23(20,21)22/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3,(H2,20,21,22).
What are the key properties of (2-dodecan-5-ylphenyl)methylphosphonic acid?
(2-dodecan-5-ylphenyl)methylphosphonic acid has a molecular weight of 340.44 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecan-5-ylphenyl)methylphosphonic acid is sourced from PubChem (CID 23341409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).