decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene

C18H39O4P — CID 157296239

IUPACdecyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)C.CCCCCCCCCCOP(=O)(O)OCC
InChIInChI=1S/C12H27O4P.C6H12/c1-3-5-6-7-8-9-10-11-12-16-17(13,14)15-4-2;1-5-6(2,3)4/h3-12H2,1-2H3,(H,13,14);5H,1H2,2-4H3
InChIKeyBBJLZRTUSXPWQA-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.50
Rot. Bonds12

About decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene

decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene (PubChem CID 157296239) has the molecular formula C18H39O4P and a molecular weight of 350.48 g/mol. Its IUPAC name is decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene.

Molecular Properties

Compound Namedecyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene
PubChem CID157296239
Molecular FormulaC18H39O4P
Molecular Weight350.48 g/mol
Exact Mass350.26
IUPAC Namedecyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)C.CCCCCCCCCCOP(=O)(O)OCC
InChIInChI=1S/C12H27O4P.C6H12/c1-3-5-6-7-8-9-10-11-12-16-17(13,14)15-4-2;1-5-6(2,3)4/h3-12H2,1-2H3,(H,13,14);5H,1H2,2-4H3
InChIKeyBBJLZRTUSXPWQA-UHFFFAOYSA-N
XLogP6.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene?
The IUPAC name of decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene (CID 157296239) is decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene.
What is the SMILES notation for decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene?
The canonical SMILES for decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene is C=CC(C)(C)C.CCCCCCCCCCOP(=O)(O)OCC.
What is the InChIKey of decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene?
The InChIKey is BBJLZRTUSXPWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P.C6H12/c1-3-5-6-7-8-9-10-11-12-16-17(13,14)15-4-2;1-5-6(2,3)4/h3-12H2,1-2H3,(H,13,14);5H,1H2,2-4H3.
What are the key properties of decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene?
decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene has a molecular weight of 350.48 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl ethyl hydrogen phosphate;3,3-dimethylbut-1-ene is sourced from PubChem (CID 157296239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).