[(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid

C13H28O6P2 — CID 54146159

IUPAC[(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid
SMILESCC(C)=CCC[C@@H](C)CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H28O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7,12-13H,4-6,8-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/t12-/m0/s1
InChIKeyOENOUDYHDZJNJE-LBPRGKRZSA-N
MW342.31 g/mol
LogP3.61
Rot. Bonds10

About [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid

[(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid (PubChem CID 54146159) has the molecular formula C13H28O6P2 and a molecular weight of 342.31 g/mol. Its IUPAC name is [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid.

Molecular Properties

Compound Name[(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid
PubChem CID54146159
Molecular FormulaC13H28O6P2
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Name[(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid
SMILESCC(C)=CCC[C@@H](C)CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H28O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7,12-13H,4-6,8-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/t12-/m0/s1
InChIKeyOENOUDYHDZJNJE-LBPRGKRZSA-N
XLogP3.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid?
The IUPAC name of [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid (CID 54146159) is [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid.
What is the SMILES notation for [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid?
The canonical SMILES for [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid is CC(C)=CCC[C@@H](C)CCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid?
The InChIKey is OENOUDYHDZJNJE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H28O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7,12-13H,4-6,8-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/t12-/m0/s1.
What are the key properties of [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid?
[(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid has a molecular weight of 342.31 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6,10-dimethyl-1-phosphonoundec-9-enyl]phosphonic acid is sourced from PubChem (CID 54146159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).