dibutyl hydrogen phosphate;2-methylidenepentanoic acid

C14H29O6P — CID 87204754

IUPACdibutyl hydrogen phosphate;2-methylidenepentanoic acid
SMILESC=C(CCC)C(=O)O.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/C8H19O4P.C6H10O2/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-3-4-5(2)6(7)8/h3-8H2,1-2H3,(H,9,10);2-4H2,1H3,(H,7,8)
InChIKeyBTZWILDNWWGYSU-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.15
Rot. Bonds11

About dibutyl hydrogen phosphate;2-methylidenepentanoic acid

dibutyl hydrogen phosphate;2-methylidenepentanoic acid (PubChem CID 87204754) has the molecular formula C14H29O6P and a molecular weight of 324.35 g/mol. Its IUPAC name is dibutyl hydrogen phosphate;2-methylidenepentanoic acid.

Molecular Properties

Compound Namedibutyl hydrogen phosphate;2-methylidenepentanoic acid
PubChem CID87204754
Molecular FormulaC14H29O6P
Molecular Weight324.35 g/mol
Exact Mass324.17
IUPAC Namedibutyl hydrogen phosphate;2-methylidenepentanoic acid
SMILESC=C(CCC)C(=O)O.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/C8H19O4P.C6H10O2/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-3-4-5(2)6(7)8/h3-8H2,1-2H3,(H,9,10);2-4H2,1H3,(H,7,8)
InChIKeyBTZWILDNWWGYSU-UHFFFAOYSA-N
XLogP4.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dibutyl hydrogen phosphate
CID 158586372
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl heptyl hydrogen phosphate
CID 86151412
dioctyl hydrogen phosphate;zinc
CID 20743274
2-methylidenepentanoic acid;hydrate
CID 88770361
acetic acid;dioctyl hydrogen phosphate
CID 175176967
2-methylidene-5-phosphonooxypentanoic acid
CID 22995158
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-methylidenehexanoic acid;zinc
CID 174824467
2-(butoxymethyl)prop-2-enoic acid
CID 23505124

Frequently Asked Questions

What is the IUPAC name of dibutyl hydrogen phosphate;2-methylidenepentanoic acid?
The IUPAC name of dibutyl hydrogen phosphate;2-methylidenepentanoic acid (CID 87204754) is dibutyl hydrogen phosphate;2-methylidenepentanoic acid.
What is the SMILES notation for dibutyl hydrogen phosphate;2-methylidenepentanoic acid?
The canonical SMILES for dibutyl hydrogen phosphate;2-methylidenepentanoic acid is C=C(CCC)C(=O)O.CCCCOP(=O)(O)OCCCC.
What is the InChIKey of dibutyl hydrogen phosphate;2-methylidenepentanoic acid?
The InChIKey is BTZWILDNWWGYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O4P.C6H10O2/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-3-4-5(2)6(7)8/h3-8H2,1-2H3,(H,9,10);2-4H2,1H3,(H,7,8).
What are the key properties of dibutyl hydrogen phosphate;2-methylidenepentanoic acid?
dibutyl hydrogen phosphate;2-methylidenepentanoic acid has a molecular weight of 324.35 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hydrogen phosphate;2-methylidenepentanoic acid is sourced from PubChem (CID 87204754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).