4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid

C10H17O3P — CID 118644130

IUPAC4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid
SMILESC#CC(C)(C)C(C=C)OP(=O)(O)CC
InChIInChI=1S/C10H17O3P/c1-6-9(10(4,5)7-2)13-14(11,12)8-3/h2,6,9H,1,8H2,3-5H3,(H,11,12)
InChIKeyRMQYAZXZPWOVGZ-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.42
Rot. Bonds5

About 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid

4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid (PubChem CID 118644130) has the molecular formula C10H17O3P and a molecular weight of 216.22 g/mol. Its IUPAC name is 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid.

Molecular Properties

Compound Name4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid
PubChem CID118644130
Molecular FormulaC10H17O3P
Molecular Weight216.22 g/mol
Exact Mass216.09
IUPAC Name4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid
SMILESC#CC(C)(C)C(C=C)OP(=O)(O)CC
InChIInChI=1S/C10H17O3P/c1-6-9(10(4,5)7-2)13-14(11,12)8-3/h2,6,9H,1,8H2,3-5H3,(H,11,12)
InChIKeyRMQYAZXZPWOVGZ-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphinic acid
CID 87623347
2-(2-methylbut-3-yn-2-yl)pent-4-enylphosphonic acid
CID 135364824
ethyl-[(2-methylpropan-2-yl)oxy]phosphinic acid
CID 139581745
ethyl(prop-2-enoyloxy)phosphinic acid
CID 174324939
ethyl(hydroperoxy)phosphinic acid
CID 54175112
ethyl(hydroperoxy)phosphinic acid;rhenium
CID 174770512
ethyl(ethynyl)phosphinic acid
CID 175795398
4,4-dimethylpent-1-en-3-yl but-2-ynoate
CID 100968905
bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium
CID 118572762
ethoxy(1-hydroxyprop-2-enyl)phosphinic acid
CID 175532614
ethyl 2-cyano-3,3-dimethylpent-4-ynoate
CID 14985551
(2-methyl-3-methylidenehex-4-yn-2-yl)oxy-prop-2-enylphosphinic acid
CID 121482116

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid?
The IUPAC name of 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid (CID 118644130) is 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid.
What is the SMILES notation for 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid?
The canonical SMILES for 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid is C#CC(C)(C)C(C=C)OP(=O)(O)CC.
What is the InChIKey of 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid?
The InChIKey is RMQYAZXZPWOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O3P/c1-6-9(10(4,5)7-2)13-14(11,12)8-3/h2,6,9H,1,8H2,3-5H3,(H,11,12).
What are the key properties of 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid?
4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid has a molecular weight of 216.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid is sourced from PubChem (CID 118644130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).