(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid

C13H20O6P2 — CID 87099390

IUPAC(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid
SMILESCC(C)=CCC(Cc1ccccc1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H20O6P2/c1-11(2)8-9-13(20(14,15)16,21(17,18)19)10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)
InChIKeySUUNYSCBNWAYSY-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.64
Rot. Bonds6

About (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid

(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid (PubChem CID 87099390) has the molecular formula C13H20O6P2 and a molecular weight of 334.25 g/mol. Its IUPAC name is (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid.

Molecular Properties

Compound Name(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid
PubChem CID87099390
Molecular FormulaC13H20O6P2
Molecular Weight334.25 g/mol
Exact Mass334.07
IUPAC Name(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid
SMILESCC(C)=CCC(Cc1ccccc1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H20O6P2/c1-11(2)8-9-13(20(14,15)16,21(17,18)19)10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19)
InChIKeySUUNYSCBNWAYSY-UHFFFAOYSA-N
XLogP2.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-benzyl-1-hydroxy-3-phenylpropan-2-yl)phosphonic acid
CID 68613348
CID 6331790
CID 6331790
[3,3-dibenzyl-2-[carboxyoxy(hydroxy)phosphoryl]-1,4-diphenylbutan-2-yl]phosphonic acid
CID 143585942
2,2-dimethylpropylbenzene;methanol
CID 157125736
ethenyl-(2-methyl-1-phenylpropan-2-yl)oxyphosphinic acid
CID 172803061
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
benzylbenzene;phosphoric acid
CID 161249494
3-acetyl-3-benzylheptane-2,4,6-trione
CID 174872595
(2-deuterio-4-methylpent-3-enyl)benzene
CID 84820233
2-benzyl-2-phosphonopentanedioic acid
CID 20523588

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid?
The IUPAC name of (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid (CID 87099390) is (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid.
What is the SMILES notation for (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid?
The canonical SMILES for (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid is CC(C)=CCC(Cc1ccccc1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid?
The InChIKey is SUUNYSCBNWAYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6P2/c1-11(2)8-9-13(20(14,15)16,21(17,18)19)10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid?
(5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid has a molecular weight of 334.25 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-phenyl-2-phosphonohex-4-en-2-yl)phosphonic acid is sourced from PubChem (CID 87099390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).