2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid

C10H17O3P — CID 135364824

IUPAC2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid
SMILESC#CC(C)(C)C(CC=C)CP(=O)(O)O
InChIInChI=1S/C10H17O3P/c1-5-7-9(8-14(11,12)13)10(3,4)6-2/h2,5,9H,1,7-8H2,3-4H3,(H2,11,12,13)
InChIKeyZXTQVHJGINLIJB-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.02
Rot. Bonds5

About 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid

2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid (PubChem CID 135364824) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid.

Molecular Properties

Compound Name2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid
PubChem CID135364824
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid
SMILESC#CC(C)(C)C(CC=C)CP(=O)(O)O
InChIInChI=1S/C10H17O3P/c1-5-7-9(8-14(11,12)13)10(3,4)6-2/h2,5,9H,1,7-8H2,3-4H3,(H2,11,12,13)
InChIKeyZXTQVHJGINLIJB-UHFFFAOYSA-N
XLogP2.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid
CID 118644130
methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate
CID 89235564
[(2R)-1-phosphonopropan-2-yl]phosphonic acid
CID 7566477
1-phosphonopropan-2-ylphosphonic acid
CID 22023450
hepta-1,6-dien-4-amine;phosphoric acid
CID 87790614
3-[but-3-enoxy(methyl)phosphoryl]oxy-3-methylbut-1-yne
CID 89235539
4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
CID 19014017
acetylene;prop-2-enylphosphonic acid
CID 175361195
(4S)-4-ethyl-3,3-dimethylhepta-1,6-diene
CID 59039339
bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium
CID 118572762
hex-5-en-1-yn-3-yl N-tert-butylcarbamate
CID 174687513
(4R)-4-methoxyhex-1-en-5-yne
CID 10796716

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid?
The IUPAC name of 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid (CID 135364824) is 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid.
What is the SMILES notation for 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid?
The canonical SMILES for 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid is C#CC(C)(C)C(CC=C)CP(=O)(O)O.
What is the InChIKey of 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid?
The InChIKey is ZXTQVHJGINLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3P/c1-5-7-9(8-14(11,12)13)10(3,4)6-2/h2,5,9H,1,7-8H2,3-4H3,(H2,11,12,13).
What are the key properties of 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid?
2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid has a molecular weight of 216.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid is sourced from PubChem (CID 135364824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).