dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid

C12H17O3P — CID 54524514

IUPACdodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid
SMILESC=CC=CC=CC=CC=C(CC)P(=O)(O)O
InChIInChI=1S/C12H17O3P/c1-3-5-6-7-8-9-10-11-12(4-2)16(13,14)15/h3,5-11H,1,4H2,2H3,(H2,13,14,15)
InChIKeyYSEOWSRDMKCWEE-UHFFFAOYSA-N
MW240.24 g/mol
LogP3.31
Rot. Bonds6

About dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid

dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid (PubChem CID 54524514) has the molecular formula C12H17O3P and a molecular weight of 240.24 g/mol. Its IUPAC name is dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid.

Molecular Properties

Compound Namedodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid
PubChem CID54524514
Molecular FormulaC12H17O3P
Molecular Weight240.24 g/mol
Exact Mass240.09
IUPAC Namedodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid
SMILESC=CC=CC=CC=CC=C(CC)P(=O)(O)O
InChIInChI=1S/C12H17O3P/c1-3-5-6-7-8-9-10-11-12(4-2)16(13,14)15/h3,5-11H,1,4H2,2H3,(H2,13,14,15)
InChIKeyYSEOWSRDMKCWEE-UHFFFAOYSA-N
XLogP3.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]phosphonic acid
CID 10353790
[(E)-dec-5-en-5-yl]-hydroxy-oxophosphanium
CID 134934047
[(Z)-dec-5-en-5-yl]phosphonic acid
CID 18990412
hydroxy-oxo-[(E)-pent-3-enyl]phosphanium
CID 20026337
Cyclohexa-1,3-dien-1-ylphosphonic acid
CID 20284611
[(2E)-4-methylpenta-2,4-dien-2-yl]phosphonic acid
CID 20403109
4-Ethylhexa-1,3-dien-3-ylphosphonic acid
CID 21694310
[(2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]phosphonic acid
CID 21835318
[(4E,6E)-3,7,11-trimethyldodeca-1,2,4,6,10-pentaenyl]phosphonic acid
CID 21835319
[(E)-oct-4-enyl]phosphonic acid
CID 22971762
[(2Z)-4-methylpenta-2,4-dien-2-yl]phosphonic acid
CID 53375251
2,5-Dimethylhex-3-en-3-ylphosphonic acid
CID 53690072

Frequently Asked Questions

What is the IUPAC name of dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid?
The IUPAC name of dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid (CID 54524514) is dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid.
What is the SMILES notation for dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid?
The canonical SMILES for dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid is C=CC=CC=CC=CC=C(CC)P(=O)(O)O.
What is the InChIKey of dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid?
The InChIKey is YSEOWSRDMKCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O3P/c1-3-5-6-7-8-9-10-11-12(4-2)16(13,14)15/h3,5-11H,1,4H2,2H3,(H2,13,14,15).
What are the key properties of dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid?
dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid has a molecular weight of 240.24 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-3,5,7,9,11-pentaen-3-ylphosphonic acid is sourced from PubChem (CID 54524514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).