[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid

C14H21O6P — CID 19865009

IUPAC[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
SMILESCOC(=O)CCCC(C)(C)c1ccc(O)c(P(=O)(O)O)c1
InChIInChI=1S/C14H21O6P/c1-14(2,8-4-5-13(16)20-3)10-6-7-11(15)12(9-10)21(17,18)19/h6-7,9,15H,4-5,8H2,1-3H3,(H2,17,18,19)
InChIKeyQMKPUTPWHFDEJT-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.82
Rot. Bonds6

About [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid

[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid (PubChem CID 19865009) has the molecular formula C14H21O6P and a molecular weight of 316.29 g/mol. Its IUPAC name is [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
PubChem CID19865009
Molecular FormulaC14H21O6P
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
SMILESCOC(=O)CCCC(C)(C)c1ccc(O)c(P(=O)(O)O)c1
InChIInChI=1S/C14H21O6P/c1-14(2,8-4-5-13(16)20-3)10-6-7-11(15)12(9-10)21(17,18)19/h6-7,9,15H,4-5,8H2,1-3H3,(H2,17,18,19)
InChIKeyQMKPUTPWHFDEJT-UHFFFAOYSA-N
XLogP1.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
methyl 4-(4-bromo-3-hydroxyphenyl)-4-methylpentanoate
CID 59204427
methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate
CID 56615123
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate
CID 19864989
methyl 5-(4-hydroxyphenyl)-5,7,7-trimethyloctanoate
CID 19864942
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
methyl 6-bromo-3-(4-hydroxy-3-methylphenyl)-3-methylhexanoate
CID 101223302

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid?
The IUPAC name of [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid (CID 19865009) is [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid.
What is the SMILES notation for [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid?
The canonical SMILES for [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid is COC(=O)CCCC(C)(C)c1ccc(O)c(P(=O)(O)O)c1.
What is the InChIKey of [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid?
The InChIKey is QMKPUTPWHFDEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O6P/c1-14(2,8-4-5-13(16)20-3)10-6-7-11(15)12(9-10)21(17,18)19/h6-7,9,15H,4-5,8H2,1-3H3,(H2,17,18,19).
What are the key properties of [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid?
[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid has a molecular weight of 316.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid is sourced from PubChem (CID 19865009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).