ethyl 3-methylbutan-2-yl hydrogen phosphate

C7H17O4P — CID 139213198

IUPACethyl 3-methylbutan-2-yl hydrogen phosphate
SMILESCCOP(=O)(O)OC(C)C(C)C
InChIInChI=1S/C7H17O4P/c1-5-10-12(8,9)11-7(4)6(2)3/h6-7H,5H2,1-4H3,(H,8,9)
InChIKeyYHQYWLXELTYHOV-UHFFFAOYSA-N
MW196.18 g/mol
LogP2.18
Rot. Bonds5

About ethyl 3-methylbutan-2-yl hydrogen phosphate

ethyl 3-methylbutan-2-yl hydrogen phosphate (PubChem CID 139213198) has the molecular formula C7H17O4P and a molecular weight of 196.18 g/mol. Its IUPAC name is ethyl 3-methylbutan-2-yl hydrogen phosphate.

Molecular Properties

Compound Nameethyl 3-methylbutan-2-yl hydrogen phosphate
PubChem CID139213198
Molecular FormulaC7H17O4P
Molecular Weight196.18 g/mol
Exact Mass196.09
IUPAC Nameethyl 3-methylbutan-2-yl hydrogen phosphate
SMILESCCOP(=O)(O)OC(C)C(C)C
InChIInChI=1S/C7H17O4P/c1-5-10-12(8,9)11-7(4)6(2)3/h6-7H,5H2,1-4H3,(H,8,9)
InChIKeyYHQYWLXELTYHOV-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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diethyl hydrogen phosphate;scandium
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diethyl hydrogen phosphate;formonitrile
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potassium;tris(ethyl dihydrogen phosphate);hydride
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diethyl hydrogen phosphate;dimethyl hydrogen phosphate;dihydrochloride
CID 173401897
[ethoxy(hydroxy)phosphoryl] dipropyl phosphate
CID 89297005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylbutan-2-yl hydrogen phosphate?
The IUPAC name of ethyl 3-methylbutan-2-yl hydrogen phosphate (CID 139213198) is ethyl 3-methylbutan-2-yl hydrogen phosphate.
What is the SMILES notation for ethyl 3-methylbutan-2-yl hydrogen phosphate?
The canonical SMILES for ethyl 3-methylbutan-2-yl hydrogen phosphate is CCOP(=O)(O)OC(C)C(C)C.
What is the InChIKey of ethyl 3-methylbutan-2-yl hydrogen phosphate?
The InChIKey is YHQYWLXELTYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O4P/c1-5-10-12(8,9)11-7(4)6(2)3/h6-7H,5H2,1-4H3,(H,8,9).
What are the key properties of ethyl 3-methylbutan-2-yl hydrogen phosphate?
ethyl 3-methylbutan-2-yl hydrogen phosphate has a molecular weight of 196.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylbutan-2-yl hydrogen phosphate is sourced from PubChem (CID 139213198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).