3-methylbuta-1,2-diene;pentyl dihydrogen phosphate

C10H21O4P — CID 175279648

IUPAC3-methylbuta-1,2-diene;pentyl dihydrogen phosphate
SMILESC=C=C(C)C.CCCCCOP(=O)(O)O
InChIInChI=1S/C5H13O4P.C5H8/c1-2-3-4-5-9-10(6,7)8;1-4-5(2)3/h2-5H2,1H3,(H2,6,7,8);1H2,2-3H3
InChIKeyQDUIKWDZZAJZHM-UHFFFAOYSA-N
MW236.25 g/mol
LogP3.02
Rot. Bonds5

About 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate

3-methylbuta-1,2-diene;pentyl dihydrogen phosphate (PubChem CID 175279648) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate.

Molecular Properties

Compound Name3-methylbuta-1,2-diene;pentyl dihydrogen phosphate
PubChem CID175279648
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name3-methylbuta-1,2-diene;pentyl dihydrogen phosphate
SMILESC=C=C(C)C.CCCCCOP(=O)(O)O
InChIInChI=1S/C5H13O4P.C5H8/c1-2-3-4-5-9-10(6,7)8;1-4-5(2)3/h2-5H2,1H3,(H2,6,7,8);1H2,2-3H3
InChIKeyQDUIKWDZZAJZHM-UHFFFAOYSA-N
XLogP3.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170842594
CID 170842594
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate?
The IUPAC name of 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate (CID 175279648) is 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate.
What is the SMILES notation for 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate?
The canonical SMILES for 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate is C=C=C(C)C.CCCCCOP(=O)(O)O.
What is the InChIKey of 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate?
The InChIKey is QDUIKWDZZAJZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O4P.C5H8/c1-2-3-4-5-9-10(6,7)8;1-4-5(2)3/h2-5H2,1H3,(H2,6,7,8);1H2,2-3H3.
What are the key properties of 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate?
3-methylbuta-1,2-diene;pentyl dihydrogen phosphate has a molecular weight of 236.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,2-diene;pentyl dihydrogen phosphate is sourced from PubChem (CID 175279648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).