3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate

C16H35O7P — CID 139834676

IUPAC3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
SMILESCCCCOC(C)C(C)OC(C)C(C)OC(C)C(C)OP(=O)(O)O
InChIInChI=1S/C16H35O7P/c1-8-9-10-20-11(2)12(3)21-13(4)14(5)22-15(6)16(7)23-24(17,18)19/h11-16H,8-10H2,1-7H3,(H2,17,18,19)
InChIKeyLMRYZYRJGPDEPI-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.28
Rot. Bonds13

About 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate

3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate (PubChem CID 139834676) has the molecular formula C16H35O7P and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
PubChem CID139834676
Molecular FormulaC16H35O7P
Molecular Weight370.42 g/mol
Exact Mass370.21
IUPAC Name3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate
SMILESCCCCOC(C)C(C)OC(C)C(C)OC(C)C(C)OP(=O)(O)O
InChIInChI=1S/C16H35O7P/c1-8-9-10-20-11(2)12(3)21-13(4)14(5)22-15(6)16(7)23-24(17,18)19/h11-16H,8-10H2,1-7H3,(H2,17,18,19)
InChIKeyLMRYZYRJGPDEPI-UHFFFAOYSA-N
XLogP3.28
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
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
bis(3-butoxybutan-2-yl) hydrogen phosphate
CID 139431135
(3-heptan-2-yl-4-methylnonan-2-yl) dihydrogen phosphate
CID 175461912
2-[3-[3-[3-[3-[3-[3-[3-(3-methoxybutan-2-yloxy)butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]butan-2-yloxy]ethyl dihydrogen phosphate
CID 169309073
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
bis(1-hexoxyethyl) hydrogen phosphate
CID 87400533
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
(2R,3S)-3-butoxy-2-methylbutanoyl chloride
CID 57059107
azane;butyl dihydrogen phosphate
CID 173333807
3,4-dibromobutan-2-yl dihydrogen phosphate
CID 21122934
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate?
The IUPAC name of 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate (CID 139834676) is 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate.
What is the SMILES notation for 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate?
The canonical SMILES for 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate is CCCCOC(C)C(C)OC(C)C(C)OC(C)C(C)OP(=O)(O)O.
What is the InChIKey of 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate?
The InChIKey is LMRYZYRJGPDEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O7P/c1-8-9-10-20-11(2)12(3)21-13(4)14(5)22-15(6)16(7)23-24(17,18)19/h11-16H,8-10H2,1-7H3,(H2,17,18,19).
What are the key properties of 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate?
3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate has a molecular weight of 370.42 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-butoxybutan-2-yloxy)butan-2-yloxy]butan-2-yl dihydrogen phosphate is sourced from PubChem (CID 139834676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).