3-prop-2-ynylhex-5-ynyl dihydrogen phosphate

C9H13O4P — CID 121482602

IUPAC3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
SMILESC#CCC(CC#C)CCOP(=O)(O)O
InChIInChI=1S/C9H13O4P/c1-3-5-9(6-4-2)7-8-13-14(10,11)12/h1-2,9H,5-8H2,(H2,10,11,12)
InChIKeyASZGOLRLPYYUOA-UHFFFAOYSA-N
MW216.17 g/mol
LogP1.15
Rot. Bonds6

About 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate

3-prop-2-ynylhex-5-ynyl dihydrogen phosphate (PubChem CID 121482602) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate.

Molecular Properties

Compound Name3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
PubChem CID121482602
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Name3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
SMILESC#CCC(CC#C)CCOP(=O)(O)O
InChIInChI=1S/C9H13O4P/c1-3-5-9(6-4-2)7-8-13-14(10,11)12/h1-2,9H,5-8H2,(H2,10,11,12)
InChIKeyASZGOLRLPYYUOA-UHFFFAOYSA-N
XLogP1.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
sodium;3,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174223594
azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
[(3S,4R)-3,4,5-trihydroxypentyl] dihydrogen phosphate
CID 101416301
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
2-trihydroxysilylethyl dihydrogen phosphate
CID 140811074
2-hydroxyethyl dihydrogen phosphate;phosphoric acid
CID 155226574
4-(2-methoxyethyl)hept-1-en-6-yne
CID 71392593
but-3-ynyl phosphono hydrogen phosphate
CID 46236598
(5-methyl-4-propan-2-ylhexyl) dihydrogen phosphate
CID 87908997
bis(2-prop-2-ynylpent-4-ynyl) carbonate
CID 90390376

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate?
The IUPAC name of 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate (CID 121482602) is 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate.
What is the SMILES notation for 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate?
The canonical SMILES for 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate is C#CCC(CC#C)CCOP(=O)(O)O.
What is the InChIKey of 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate?
The InChIKey is ASZGOLRLPYYUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4P/c1-3-5-9(6-4-2)7-8-13-14(10,11)12/h1-2,9H,5-8H2,(H2,10,11,12).
What are the key properties of 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate?
3-prop-2-ynylhex-5-ynyl dihydrogen phosphate has a molecular weight of 216.17 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylhex-5-ynyl dihydrogen phosphate is sourced from PubChem (CID 121482602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).