heptadeca-7,9-dien-9-yl dihydrogen phosphate

C17H33O4P — CID 54564457

IUPACheptadeca-7,9-dien-9-yl dihydrogen phosphate
SMILESCCCCCCC=CC(=CCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C17H33O4P/c1-3-5-7-9-11-13-15-17(21-22(18,19)20)16-14-12-10-8-6-4-2/h13,15-16H,3-12,14H2,1-2H3,(H2,18,19,20)
InChIKeyZSVOIQMJMNTDDM-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.87
Rot. Bonds14

About heptadeca-7,9-dien-9-yl dihydrogen phosphate

heptadeca-7,9-dien-9-yl dihydrogen phosphate (PubChem CID 54564457) has the molecular formula C17H33O4P and a molecular weight of 332.42 g/mol. Its IUPAC name is heptadeca-7,9-dien-9-yl dihydrogen phosphate.

Molecular Properties

Compound Nameheptadeca-7,9-dien-9-yl dihydrogen phosphate
PubChem CID54564457
Molecular FormulaC17H33O4P
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Nameheptadeca-7,9-dien-9-yl dihydrogen phosphate
SMILESCCCCCCC=CC(=CCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C17H33O4P/c1-3-5-7-9-11-13-15-17(21-22(18,19)20)16-14-12-10-8-6-4-2/h13,15-16H,3-12,14H2,1-2H3,(H2,18,19,20)
InChIKeyZSVOIQMJMNTDDM-UHFFFAOYSA-N
XLogP5.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

phosphono docos-13-enoate
CID 173153244
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
(9Z,11E)-10-hydroperoxyoctadeca-9,11-dienoic acid
CID 101012682
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
(E)-N-butyldec-2-enamide
CID 160628271
(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene
CID 140635573
[(E)-octadec-1-enyl]phosphonic acid
CID 21162971
dec-1-enylphosphonic acid
CID 54269963
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
undec-2-enoyl undec-2-enoate
CID 54428963

Frequently Asked Questions

What is the IUPAC name of heptadeca-7,9-dien-9-yl dihydrogen phosphate?
The IUPAC name of heptadeca-7,9-dien-9-yl dihydrogen phosphate (CID 54564457) is heptadeca-7,9-dien-9-yl dihydrogen phosphate.
What is the SMILES notation for heptadeca-7,9-dien-9-yl dihydrogen phosphate?
The canonical SMILES for heptadeca-7,9-dien-9-yl dihydrogen phosphate is CCCCCCC=CC(=CCCCCCCC)OP(=O)(O)O.
What is the InChIKey of heptadeca-7,9-dien-9-yl dihydrogen phosphate?
The InChIKey is ZSVOIQMJMNTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33O4P/c1-3-5-7-9-11-13-15-17(21-22(18,19)20)16-14-12-10-8-6-4-2/h13,15-16H,3-12,14H2,1-2H3,(H2,18,19,20).
What are the key properties of heptadeca-7,9-dien-9-yl dihydrogen phosphate?
heptadeca-7,9-dien-9-yl dihydrogen phosphate has a molecular weight of 332.42 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-7,9-dien-9-yl dihydrogen phosphate is sourced from PubChem (CID 54564457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).