dimethyl 3-methylpent-1-yn-3-yl phosphate

C8H15O4P — CID 139925521

IUPACdimethyl 3-methylpent-1-yn-3-yl phosphate
SMILESC#CC(C)(CC)OP(=O)(OC)OC
InChIInChI=1S/C8H15O4P/c1-6-8(3,7-2)12-13(9,10-4)11-5/h1H,7H2,2-5H3
InChIKeyHNRZAKWFXSNYRW-UHFFFAOYSA-N
MW206.18 g/mol
LogP2.21
Rot. Bonds5

About dimethyl 3-methylpent-1-yn-3-yl phosphate

dimethyl 3-methylpent-1-yn-3-yl phosphate (PubChem CID 139925521) has the molecular formula C8H15O4P and a molecular weight of 206.18 g/mol. Its IUPAC name is dimethyl 3-methylpent-1-yn-3-yl phosphate.

Molecular Properties

Compound Namedimethyl 3-methylpent-1-yn-3-yl phosphate
PubChem CID139925521
Molecular FormulaC8H15O4P
Molecular Weight206.18 g/mol
Exact Mass206.07
IUPAC Namedimethyl 3-methylpent-1-yn-3-yl phosphate
SMILESC#CC(C)(CC)OP(=O)(OC)OC
InChIInChI=1S/C8H15O4P/c1-6-8(3,7-2)12-13(9,10-4)11-5/h1H,7H2,2-5H3
InChIKeyHNRZAKWFXSNYRW-UHFFFAOYSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 3-methylpent-1-yn-3-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethylpentan-3-yl dimethyl phosphate
CID 57180784
methyl 2-methylbut-3-yn-2-yl prop-2-enyl phosphate
CID 89235564
1,1-dichloroethyl dimethyl phosphate
CID 87919827
1,1-dihydroxyethyl dimethyl phosphate
CID 142647593
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
methyl 2-methylbut-3-yn-2-yl hydrogen phosphate
CID 123497642
tris(2-methoxy-1-propoxybutan-2-yl) phosphate
CID 87328429
2-dimethoxyphosphoryloxy-2-methylpropanoic acid
CID 123944469
3-methylpent-1-yn-3-yl phosphoroso carbonate
CID 154976073
azane;4-methoxy-3,3-dimethylbut-1-yne
CID 155369377
2-methyl-5-(3-methylpent-1-yn-3-yloxy)pent-3-yn-2-ol
CID 12813395
tert-butyl bis(prop-2-ynyl) phosphate
CID 134297129

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methylpent-1-yn-3-yl phosphate?
The IUPAC name of dimethyl 3-methylpent-1-yn-3-yl phosphate (CID 139925521) is dimethyl 3-methylpent-1-yn-3-yl phosphate.
What is the SMILES notation for dimethyl 3-methylpent-1-yn-3-yl phosphate?
The canonical SMILES for dimethyl 3-methylpent-1-yn-3-yl phosphate is C#CC(C)(CC)OP(=O)(OC)OC.
What is the InChIKey of dimethyl 3-methylpent-1-yn-3-yl phosphate?
The InChIKey is HNRZAKWFXSNYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O4P/c1-6-8(3,7-2)12-13(9,10-4)11-5/h1H,7H2,2-5H3.
What are the key properties of dimethyl 3-methylpent-1-yn-3-yl phosphate?
dimethyl 3-methylpent-1-yn-3-yl phosphate has a molecular weight of 206.18 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylpent-1-yn-3-yl phosphate is sourced from PubChem (CID 139925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).