(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate

C13H17O5P — CID 152629743

IUPAC(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate
SMILESC#CCc1c(OC(C)CC)cccc1OP(=O)(O)O
InChIInChI=1S/C13H17O5P/c1-4-7-11-12(17-10(3)5-2)8-6-9-13(11)18-19(14,15)16/h1,6,8-10H,5,7H2,2-3H3,(H2,14,15,16)
InChIKeyZDGUSXMSLWSFNS-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.51
Rot. Bonds6

About (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate

(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate (PubChem CID 152629743) has the molecular formula C13H17O5P and a molecular weight of 284.25 g/mol. Its IUPAC name is (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate
PubChem CID152629743
Molecular FormulaC13H17O5P
Molecular Weight284.25 g/mol
Exact Mass284.08
IUPAC Name(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate
SMILESC#CCc1c(OC(C)CC)cccc1OP(=O)(O)O
InChIInChI=1S/C13H17O5P/c1-4-7-11-12(17-10(3)5-2)8-6-9-13(11)18-19(14,15)16/h1,6,8-10H,5,7H2,2-3H3,(H2,14,15,16)
InChIKeyZDGUSXMSLWSFNS-UHFFFAOYSA-N
XLogP2.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yloxy-2-ethylbenzene
CID 64763289
[2,3-di(pentan-2-yl)phenyl] dihydrogen phosphate
CID 22497485
(2-ethyl-3-phosphonooxyphenyl) 2-methylprop-2-enoate
CID 151945597
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
2-butan-2-yloxybenzoyl chloride
CID 134306055
8-[(2S)-butan-2-yl]oxyquinoline
CID 99646584
(2,3-diethyl-4-methylphenyl) dihydrogen phosphate
CID 154150243
bis(2-butan-2-yloxyphenoxy)-dihydroxysilane
CID 156762976
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818

Frequently Asked Questions

What is the IUPAC name of (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate?
The IUPAC name of (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate (CID 152629743) is (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate.
What is the SMILES notation for (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate?
The canonical SMILES for (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate is C#CCc1c(OC(C)CC)cccc1OP(=O)(O)O.
What is the InChIKey of (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate?
The InChIKey is ZDGUSXMSLWSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O5P/c1-4-7-11-12(17-10(3)5-2)8-6-9-13(11)18-19(14,15)16/h1,6,8-10H,5,7H2,2-3H3,(H2,14,15,16).
What are the key properties of (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate?
(3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate has a molecular weight of 284.25 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yloxy-2-prop-2-ynylphenyl) dihydrogen phosphate is sourced from PubChem (CID 152629743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).