(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate

C10H14ClO4P — CID 134279652

IUPAC(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate
SMILESC#CC(C)C(Cl)C(OP(=O)(O)O)C(C)C#C
InChIInChI=1S/C10H14ClO4P/c1-5-7(3)9(11)10(8(4)6-2)15-16(12,13)14/h1-2,7-10H,3-4H3,(H2,12,13,14)
InChIKeyDCXDMGOWPXBBIS-UHFFFAOYSA-N
MW264.64 g/mol
LogP1.61
Rot. Bonds5

About (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate

(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate (PubChem CID 134279652) has the molecular formula C10H14ClO4P and a molecular weight of 264.64 g/mol. Its IUPAC name is (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate
PubChem CID134279652
Molecular FormulaC10H14ClO4P
Molecular Weight264.64 g/mol
Exact Mass264.03
IUPAC Name(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate
SMILESC#CC(C)C(Cl)C(OP(=O)(O)O)C(C)C#C
InChIInChI=1S/C10H14ClO4P/c1-5-7(3)9(11)10(8(4)6-2)15-16(12,13)14/h1-2,7-10H,3-4H3,(H2,12,13,14)
InChIKeyDCXDMGOWPXBBIS-UHFFFAOYSA-N
XLogP1.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.64
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
4-chlorobutan-2-yl dihydrogen phosphate
CID 150088716
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
1-cyanoethyl dihydrogen phosphate
CID 18179255
1-dimethoxyphosphorylprop-2-yn-1-ol
CID 130122610
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
oct-6-en-1-yn-3-yl dihydrogen phosphate
CID 174748672
bis(but-3-yn-2-yloxy)phosphorylformic acid
CID 122635944
chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid
CID 88762023

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate?
The IUPAC name of (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate (CID 134279652) is (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate.
What is the SMILES notation for (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate?
The canonical SMILES for (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate is C#CC(C)C(Cl)C(OP(=O)(O)O)C(C)C#C.
What is the InChIKey of (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate?
The InChIKey is DCXDMGOWPXBBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClO4P/c1-5-7(3)9(11)10(8(4)6-2)15-16(12,13)14/h1-2,7-10H,3-4H3,(H2,12,13,14).
What are the key properties of (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate?
(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate has a molecular weight of 264.64 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate is sourced from PubChem (CID 134279652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).