(3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid

C11H26O6P2 — CID 154124409

IUPAC(3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid
SMILESCCC(CC)(CC(CC)(CC)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H26O6P2/c1-5-10(6-2,18(12,13)14)9-11(7-3,8-4)19(15,16)17/h5-9H2,1-4H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyMHOXVMBSWRRWMB-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.85
Rot. Bonds8

About (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid

(3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid (PubChem CID 154124409) has the molecular formula C11H26O6P2 and a molecular weight of 316.27 g/mol. Its IUPAC name is (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid
PubChem CID154124409
Molecular FormulaC11H26O6P2
Molecular Weight316.27 g/mol
Exact Mass316.12
IUPAC Name(3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid
SMILESCCC(CC)(CC(CC)(CC)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H26O6P2/c1-5-10(6-2,18(12,13)14)9-11(7-3,8-4)19(15,16)17/h5-9H2,1-4H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyMHOXVMBSWRRWMB-UHFFFAOYSA-N
XLogP2.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid?
The IUPAC name of (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid (CID 154124409) is (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid.
What is the SMILES notation for (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid?
The canonical SMILES for (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid is CCC(CC)(CC(CC)(CC)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid?
The InChIKey is MHOXVMBSWRRWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26O6P2/c1-5-10(6-2,18(12,13)14)9-11(7-3,8-4)19(15,16)17/h5-9H2,1-4H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid?
(3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid has a molecular weight of 316.27 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-5-phosphonoheptan-3-yl)phosphonic acid is sourced from PubChem (CID 154124409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).