phosphanyl 2,5-dimethyl-3-phenylhexanoate

C14H21O2P — CID 174384212

IUPACphosphanyl 2,5-dimethyl-3-phenylhexanoate
SMILESCC(C)CC(c1ccccc1)C(C)C(=O)OP
InChIInChI=1S/C14H21O2P/c1-10(2)9-13(11(3)14(15)16-17)12-7-5-4-6-8-12/h4-8,10-11,13H,9,17H2,1-3H3
InChIKeyJJKHXMMZXYBEAW-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.79
Rot. Bonds5

About phosphanyl 2,5-dimethyl-3-phenylhexanoate

phosphanyl 2,5-dimethyl-3-phenylhexanoate (PubChem CID 174384212) has the molecular formula C14H21O2P and a molecular weight of 252.29 g/mol. Its IUPAC name is phosphanyl 2,5-dimethyl-3-phenylhexanoate.

Molecular Properties

Compound Namephosphanyl 2,5-dimethyl-3-phenylhexanoate
PubChem CID174384212
Molecular FormulaC14H21O2P
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namephosphanyl 2,5-dimethyl-3-phenylhexanoate
SMILESCC(C)CC(c1ccccc1)C(C)C(=O)OP
InChIInChI=1S/C14H21O2P/c1-10(2)9-13(11(3)14(15)16-17)12-7-5-4-6-8-12/h4-8,10-11,13H,9,17H2,1-3H3
InChIKeyJJKHXMMZXYBEAW-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
(1R,2R)-4-methyl-1,2-diphenylpentan-1-ol
CID 6976778
2-methyl-3-phenyl-4-sulfanylbutanoic acid
CID 174651583
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
CID 107875948
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
CID 70637765
4-methyl-3-phenylpentanamide
CID 66616845
(3-chloro-2,6-dimethylheptan-4-yl)benzene
CID 79298558
amino 2,3-dimethyl-4-phenylhexanoate
CID 58946320

Frequently Asked Questions

What is the IUPAC name of phosphanyl 2,5-dimethyl-3-phenylhexanoate?
The IUPAC name of phosphanyl 2,5-dimethyl-3-phenylhexanoate (CID 174384212) is phosphanyl 2,5-dimethyl-3-phenylhexanoate.
What is the SMILES notation for phosphanyl 2,5-dimethyl-3-phenylhexanoate?
The canonical SMILES for phosphanyl 2,5-dimethyl-3-phenylhexanoate is CC(C)CC(c1ccccc1)C(C)C(=O)OP.
What is the InChIKey of phosphanyl 2,5-dimethyl-3-phenylhexanoate?
The InChIKey is JJKHXMMZXYBEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O2P/c1-10(2)9-13(11(3)14(15)16-17)12-7-5-4-6-8-12/h4-8,10-11,13H,9,17H2,1-3H3.
What are the key properties of phosphanyl 2,5-dimethyl-3-phenylhexanoate?
phosphanyl 2,5-dimethyl-3-phenylhexanoate has a molecular weight of 252.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 2,5-dimethyl-3-phenylhexanoate is sourced from PubChem (CID 174384212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).