phosphono 4-(4-butylcyclohexyl)benzoate

C17H25O5P — CID 58160718

IUPACphosphono 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)OP(=O)(O)O)cc2)CC1
InChIInChI=1S/C17H25O5P/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)22-23(19,20)21/h9-14H,2-8H2,1H3,(H2,19,20,21)
InChIKeyGEIDYHOZPGWGMR-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.40
Rot. Bonds6

About phosphono 4-(4-butylcyclohexyl)benzoate

phosphono 4-(4-butylcyclohexyl)benzoate (PubChem CID 58160718) has the molecular formula C17H25O5P and a molecular weight of 340.36 g/mol. Its IUPAC name is phosphono 4-(4-butylcyclohexyl)benzoate.

Molecular Properties

Compound Namephosphono 4-(4-butylcyclohexyl)benzoate
PubChem CID58160718
Molecular FormulaC17H25O5P
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Namephosphono 4-(4-butylcyclohexyl)benzoate
SMILESCCCCC1CCC(c2ccc(C(=O)OP(=O)(O)O)cc2)CC1
InChIInChI=1S/C17H25O5P/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)22-23(19,20)21/h9-14H,2-8H2,1H3,(H2,19,20,21)
InChIKeyGEIDYHOZPGWGMR-UHFFFAOYSA-N
XLogP4.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of phosphono 4-(4-butylcyclohexyl)benzoate?
The IUPAC name of phosphono 4-(4-butylcyclohexyl)benzoate (CID 58160718) is phosphono 4-(4-butylcyclohexyl)benzoate.
What is the SMILES notation for phosphono 4-(4-butylcyclohexyl)benzoate?
The canonical SMILES for phosphono 4-(4-butylcyclohexyl)benzoate is CCCCC1CCC(c2ccc(C(=O)OP(=O)(O)O)cc2)CC1.
What is the InChIKey of phosphono 4-(4-butylcyclohexyl)benzoate?
The InChIKey is GEIDYHOZPGWGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25O5P/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)22-23(19,20)21/h9-14H,2-8H2,1H3,(H2,19,20,21).
What are the key properties of phosphono 4-(4-butylcyclohexyl)benzoate?
phosphono 4-(4-butylcyclohexyl)benzoate has a molecular weight of 340.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 4-(4-butylcyclohexyl)benzoate is sourced from PubChem (CID 58160718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).