bis(3-butoxybutan-2-yl) hydrogen phosphate

C16H35O6P — CID 139431135

IUPACbis(3-butoxybutan-2-yl) hydrogen phosphate
SMILESCCCCOC(C)C(C)OP(=O)(O)OC(C)C(C)OCCCC
InChIInChI=1S/C16H35O6P/c1-7-9-11-19-13(3)15(5)21-23(17,18)22-16(6)14(4)20-12-10-8-2/h13-16H,7-12H2,1-6H3,(H,17,18)
InChIKeyCKTOHRQJYRTIJF-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.31
Rot. Bonds14

About bis(3-butoxybutan-2-yl) hydrogen phosphate

bis(3-butoxybutan-2-yl) hydrogen phosphate (PubChem CID 139431135) has the molecular formula C16H35O6P and a molecular weight of 354.42 g/mol. Its IUPAC name is bis(3-butoxybutan-2-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3-butoxybutan-2-yl) hydrogen phosphate
PubChem CID139431135
Molecular FormulaC16H35O6P
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Namebis(3-butoxybutan-2-yl) hydrogen phosphate
SMILESCCCCOC(C)C(C)OP(=O)(O)OC(C)C(C)OCCCC
InChIInChI=1S/C16H35O6P/c1-7-9-11-19-13(3)15(5)21-23(17,18)22-16(6)14(4)20-12-10-8-2/h13-16H,7-12H2,1-6H3,(H,17,18)
InChIKeyCKTOHRQJYRTIJF-UHFFFAOYSA-N
XLogP4.31
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-butoxybutan-2-yl dihydrogen phosphate
CID 139431139
3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
CID 139834676
bis(1-hexoxyethyl) hydrogen phosphate
CID 87400533
dibutyl hydrogen phosphate
CID 158586372
(2R,3S)-3-butoxy-2-methylbutanoyl chloride
CID 57059107
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
CID 126505914
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
[2-bis[[3-butoxy-1-(2-methylprop-2-enoyloxy)butan-2-yl]oxy]phosphoryloxy-3-butoxybutyl] 2-methylprop-2-enoate
CID 90186251
bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
CID 175210786

Frequently Asked Questions

What is the IUPAC name of bis(3-butoxybutan-2-yl) hydrogen phosphate?
The IUPAC name of bis(3-butoxybutan-2-yl) hydrogen phosphate (CID 139431135) is bis(3-butoxybutan-2-yl) hydrogen phosphate.
What is the SMILES notation for bis(3-butoxybutan-2-yl) hydrogen phosphate?
The canonical SMILES for bis(3-butoxybutan-2-yl) hydrogen phosphate is CCCCOC(C)C(C)OP(=O)(O)OC(C)C(C)OCCCC.
What is the InChIKey of bis(3-butoxybutan-2-yl) hydrogen phosphate?
The InChIKey is CKTOHRQJYRTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O6P/c1-7-9-11-19-13(3)15(5)21-23(17,18)22-16(6)14(4)20-12-10-8-2/h13-16H,7-12H2,1-6H3,(H,17,18).
What are the key properties of bis(3-butoxybutan-2-yl) hydrogen phosphate?
bis(3-butoxybutan-2-yl) hydrogen phosphate has a molecular weight of 354.42 g/mol, XLogP of 4.31, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butoxybutan-2-yl) hydrogen phosphate is sourced from PubChem (CID 139431135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).