(6-methyl-1-phosphonohept-5-enyl)phosphonic acid

C8H18O6P2 — CID 10265230

IUPAC(6-methyl-1-phosphonohept-5-enyl)phosphonic acid
SMILESCC(C)=CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H18O6P2/c1-7(2)5-3-4-6-8(15(9,10)11)16(12,13)14/h5,8H,3-4,6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyMKYXQIVXANIJGK-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.80
Rot. Bonds6

About (6-methyl-1-phosphonohept-5-enyl)phosphonic acid

(6-methyl-1-phosphonohept-5-enyl)phosphonic acid (PubChem CID 10265230) has the molecular formula C8H18O6P2 and a molecular weight of 272.17 g/mol. Its IUPAC name is (6-methyl-1-phosphonohept-5-enyl)phosphonic acid.

Molecular Properties

Compound Name(6-methyl-1-phosphonohept-5-enyl)phosphonic acid
PubChem CID10265230
Molecular FormulaC8H18O6P2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Name(6-methyl-1-phosphonohept-5-enyl)phosphonic acid
SMILESCC(C)=CCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C8H18O6P2/c1-7(2)5-3-4-6-8(15(9,10)11)16(12,13)14/h5,8H,3-4,6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyMKYXQIVXANIJGK-UHFFFAOYSA-N
XLogP1.80
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.80
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 (6-methyl-1-phosphonohept-5-enyl)phosphonic acid?
The IUPAC name of (6-methyl-1-phosphonohept-5-enyl)phosphonic acid (CID 10265230) is (6-methyl-1-phosphonohept-5-enyl)phosphonic acid.
What is the SMILES notation for (6-methyl-1-phosphonohept-5-enyl)phosphonic acid?
The canonical SMILES for (6-methyl-1-phosphonohept-5-enyl)phosphonic acid is CC(C)=CCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (6-methyl-1-phosphonohept-5-enyl)phosphonic acid?
The InChIKey is MKYXQIVXANIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6P2/c1-7(2)5-3-4-6-8(15(9,10)11)16(12,13)14/h5,8H,3-4,6H2,1-2H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of (6-methyl-1-phosphonohept-5-enyl)phosphonic acid?
(6-methyl-1-phosphonohept-5-enyl)phosphonic acid has a molecular weight of 272.17 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1-phosphonohept-5-enyl)phosphonic acid is sourced from PubChem (CID 10265230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).