2-propylpentylphosphonic acid

C8H19O3P — CID 172756070

IUPAC2-propylpentylphosphonic acid
SMILESCCCC(CCC)CP(=O)(O)O
InChIInChI=1S/C8H19O3P/c1-3-5-8(6-4-2)7-12(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyLARCDEWFLVRSHT-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.38
Rot. Bonds6

About 2-propylpentylphosphonic acid

2-propylpentylphosphonic acid (PubChem CID 172756070) has the molecular formula C8H19O3P and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-propylpentylphosphonic acid.

Molecular Properties

Compound Name2-propylpentylphosphonic acid
PubChem CID172756070
Molecular FormulaC8H19O3P
Molecular Weight194.21 g/mol
Exact Mass194.11
IUPAC Name2-propylpentylphosphonic acid
SMILESCCCC(CCC)CP(=O)(O)O
InChIInChI=1S/C8H19O3P/c1-3-5-8(6-4-2)7-12(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
InChIKeyLARCDEWFLVRSHT-UHFFFAOYSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

di(hexan-3-yl)phosphinic acid
CID 141467079
2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
[5-phosphono-4-(phosphonomethyl)pentan-2-yl]phosphonic acid
CID 130302922
2-chloroheptylphosphonic acid
CID 12601850
5-propyloctan-2-yl dihydrogen phosphate
CID 87908969
3-phosphonohexanoate
CID 23202234
1-phosphonododecan-2-ylphosphonic acid
CID 21074359
4-(diethoxyphosphorylmethyl)octane
CID 102507048
methyl-(2-propylpentylamino)oxyphosphinic acid
CID 174931978
1-(ethylamino)ethylphosphonic acid
CID 140998645
[(2R)-1-phosphonopropan-2-yl]phosphonic acid
CID 7566477

Frequently Asked Questions

What is the IUPAC name of 2-propylpentylphosphonic acid?
The IUPAC name of 2-propylpentylphosphonic acid (CID 172756070) is 2-propylpentylphosphonic acid.
What is the SMILES notation for 2-propylpentylphosphonic acid?
The canonical SMILES for 2-propylpentylphosphonic acid is CCCC(CCC)CP(=O)(O)O.
What is the InChIKey of 2-propylpentylphosphonic acid?
The InChIKey is LARCDEWFLVRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3P/c1-3-5-8(6-4-2)7-12(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-propylpentylphosphonic acid?
2-propylpentylphosphonic acid has a molecular weight of 194.21 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentylphosphonic acid is sourced from PubChem (CID 172756070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).