4-(3-ethyl-3-phosphonopentyl)benzoic acid

C14H21O5P — CID 68661321

IUPAC4-(3-ethyl-3-phosphonopentyl)benzoic acid
SMILESCCC(CC)(CCc1ccc(C(=O)O)cc1)P(=O)(O)O
InChIInChI=1S/C14H21O5P/c1-3-14(4-2,20(17,18)19)10-9-11-5-7-12(8-6-11)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)(H2,17,18,19)
InChIKeyXTOWBGUATBQCLY-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.05
Rot. Bonds7

About 4-(3-ethyl-3-phosphonopentyl)benzoic acid

4-(3-ethyl-3-phosphonopentyl)benzoic acid (PubChem CID 68661321) has the molecular formula C14H21O5P and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-(3-ethyl-3-phosphonopentyl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethyl-3-phosphonopentyl)benzoic acid
PubChem CID68661321
Molecular FormulaC14H21O5P
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name4-(3-ethyl-3-phosphonopentyl)benzoic acid
SMILESCCC(CC)(CCc1ccc(C(=O)O)cc1)P(=O)(O)O
InChIInChI=1S/C14H21O5P/c1-3-14(4-2,20(17,18)19)10-9-11-5-7-12(8-6-11)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)(H2,17,18,19)
InChIKeyXTOWBGUATBQCLY-UHFFFAOYSA-N
XLogP3.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.05
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

Terephthalic Acid
CID 7489
P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
4-Isopropylbenzoic Acid
CID 10820
3-Methylbenzoic acid
CID 7418
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
4-Ethylbenzoic Acid
CID 12086
3,4-Dimethylbenzoic acid
CID 12073
4-(Hydroxymethyl)benzoic acid
CID 76360
2,4,6-Trimethylbenzoic acid
CID 10194
3,5-Dimethylbenzoic acid
CID 10356

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-3-phosphonopentyl)benzoic acid?
The IUPAC name of 4-(3-ethyl-3-phosphonopentyl)benzoic acid (CID 68661321) is 4-(3-ethyl-3-phosphonopentyl)benzoic acid.
What is the SMILES notation for 4-(3-ethyl-3-phosphonopentyl)benzoic acid?
The canonical SMILES for 4-(3-ethyl-3-phosphonopentyl)benzoic acid is CCC(CC)(CCc1ccc(C(=O)O)cc1)P(=O)(O)O.
What is the InChIKey of 4-(3-ethyl-3-phosphonopentyl)benzoic acid?
The InChIKey is XTOWBGUATBQCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5P/c1-3-14(4-2,20(17,18)19)10-9-11-5-7-12(8-6-11)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)(H2,17,18,19).
What are the key properties of 4-(3-ethyl-3-phosphonopentyl)benzoic acid?
4-(3-ethyl-3-phosphonopentyl)benzoic acid has a molecular weight of 300.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-3-phosphonopentyl)benzoic acid is sourced from PubChem (CID 68661321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).