3-methylideneoctyl phosphono hydrogen phosphate

C9H20O7P2 — CID 101161480

IUPAC3-methylideneoctyl phosphono hydrogen phosphate
SMILESC=C(CCCCC)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H20O7P2/c1-3-4-5-6-9(2)7-8-15-18(13,14)16-17(10,11)12/h2-8H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyWANPCSKTQWFLOA-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.74
Rot. Bonds10

About 3-methylideneoctyl phosphono hydrogen phosphate

3-methylideneoctyl phosphono hydrogen phosphate (PubChem CID 101161480) has the molecular formula C9H20O7P2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 3-methylideneoctyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylideneoctyl phosphono hydrogen phosphate
PubChem CID101161480
Molecular FormulaC9H20O7P2
Molecular Weight302.20 g/mol
Exact Mass302.07
IUPAC Name3-methylideneoctyl phosphono hydrogen phosphate
SMILESC=C(CCCCC)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H20O7P2/c1-3-4-5-6-9(2)7-8-15-18(13,14)16-17(10,11)12/h2-8H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyWANPCSKTQWFLOA-UHFFFAOYSA-N
XLogP2.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-methylideneoctyl phosphono hydrogen phosphate?
The IUPAC name of 3-methylideneoctyl phosphono hydrogen phosphate (CID 101161480) is 3-methylideneoctyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylideneoctyl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylideneoctyl phosphono hydrogen phosphate is C=C(CCCCC)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylideneoctyl phosphono hydrogen phosphate?
The InChIKey is WANPCSKTQWFLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O7P2/c1-3-4-5-6-9(2)7-8-15-18(13,14)16-17(10,11)12/h2-8H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 3-methylideneoctyl phosphono hydrogen phosphate?
3-methylideneoctyl phosphono hydrogen phosphate has a molecular weight of 302.20 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoctyl phosphono hydrogen phosphate is sourced from PubChem (CID 101161480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).