9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid

C17H34O6P2 — CID 139596567

IUPAC9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid
SMILESCCCCCC=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyPFKBXXKNHWTTCS-UHFFFAOYSA-N
MW396.40 g/mol
LogP5.09
Rot. Bonds14

About 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid

9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid (PubChem CID 139596567) has the molecular formula C17H34O6P2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid.

Molecular Properties

Compound Name9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid
PubChem CID139596567
Molecular FormulaC17H34O6P2
Molecular Weight396.40 g/mol
Exact Mass396.18
IUPAC Name9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid
SMILESCCCCCC=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyPFKBXXKNHWTTCS-UHFFFAOYSA-N
XLogP5.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 55.09
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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Related Compounds

(E)-octadec-9-en-1-ol;phosphoric acid
CID 18003832
[(E)-octadec-1-enyl]phosphonic acid
CID 21162971
dec-1-enylphosphonic acid
CID 54269963
[(11Z,17Z)-2-hydroxy-2-phosphonoheptacosa-11,17-dienyl]-trimethylazanium
CID 87062670
[(9Z,18Z)-2-hydroxy-2-phosphonotetracosa-9,18-dienyl]-trimethylazanium
CID 87061849
[(7Z,18Z)-2-hydroxy-2-phosphonopentacosa-7,18-dienyl]-trimethylazanium
CID 87062858
[(7Z,15Z)-2-hydroxy-2-phosphonohenicosa-7,15-dienyl]-trimethylazanium
CID 87061664
[(6Z,14Z)-2-hydroxy-2-phosphonohexacosa-6,14-dienyl]-trimethylazanium
CID 87061654
[(6Z,14Z)-2-hydroxy-2-phosphonotetracosa-6,14-dienyl]-trimethylazanium
CID 87062907
[(8Z,17Z)-2-hydroxy-2-phosphonotetracosa-8,17-dienyl]-trimethylazanium
CID 87062401
[(Z)-2-hydroxy-2-phosphonoicos-11-enyl]-trimethylazanium
CID 87119575
[(7Z,16Z)-2-hydroxy-2-phosphonotricosa-7,16-dienyl]-trimethylazanium
CID 87062119

Frequently Asked Questions

What is the IUPAC name of 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid?
The IUPAC name of 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid (CID 139596567) is 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid.
What is the SMILES notation for 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid?
The canonical SMILES for 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid is CCCCCC=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid?
The InChIKey is PFKBXXKNHWTTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23).
What are the key properties of 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid?
9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid has a molecular weight of 396.40 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid is sourced from PubChem (CID 139596567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).