1-butoxydodecoxy dihydrogen phosphate

C16H35O6P — CID 175269867

IUPAC1-butoxydodecoxy dihydrogen phosphate
SMILESCCCCCCCCCCCC(OCCCC)OOP(=O)(O)O
InChIInChI=1S/C16H35O6P/c1-3-5-7-8-9-10-11-12-13-14-16(20-15-6-4-2)21-22-23(17,18)19/h16H,3-15H2,1-2H3,(H2,17,18,19)
InChIKeyAJDPTTJVKZRUBY-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.09
Rot. Bonds17

About 1-butoxydodecoxy dihydrogen phosphate

1-butoxydodecoxy dihydrogen phosphate (PubChem CID 175269867) has the molecular formula C16H35O6P and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-butoxydodecoxy dihydrogen phosphate.

Molecular Properties

Compound Name1-butoxydodecoxy dihydrogen phosphate
PubChem CID175269867
Molecular FormulaC16H35O6P
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Name1-butoxydodecoxy dihydrogen phosphate
SMILESCCCCCCCCCCCC(OCCCC)OOP(=O)(O)O
InChIInChI=1S/C16H35O6P/c1-3-5-7-8-9-10-11-12-13-14-16(20-15-6-4-2)21-22-23(17,18)19/h16H,3-15H2,1-2H3,(H2,17,18,19)
InChIKeyAJDPTTJVKZRUBY-UHFFFAOYSA-N
XLogP5.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;1-[(2-methylpropan-2-yl)oxy]dodecoxy dihydrogen phosphate
CID 175401625
1,1-dibutoxyoctane
CID 54557001
henicosan-4-yloxy dihydrogen phosphate
CID 175269887
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338
2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87402507
2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569

Frequently Asked Questions

What is the IUPAC name of 1-butoxydodecoxy dihydrogen phosphate?
The IUPAC name of 1-butoxydodecoxy dihydrogen phosphate (CID 175269867) is 1-butoxydodecoxy dihydrogen phosphate.
What is the SMILES notation for 1-butoxydodecoxy dihydrogen phosphate?
The canonical SMILES for 1-butoxydodecoxy dihydrogen phosphate is CCCCCCCCCCCC(OCCCC)OOP(=O)(O)O.
What is the InChIKey of 1-butoxydodecoxy dihydrogen phosphate?
The InChIKey is AJDPTTJVKZRUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O6P/c1-3-5-7-8-9-10-11-12-13-14-16(20-15-6-4-2)21-22-23(17,18)19/h16H,3-15H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butoxydodecoxy dihydrogen phosphate?
1-butoxydodecoxy dihydrogen phosphate has a molecular weight of 354.42 g/mol, XLogP of 5.09, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxydodecoxy dihydrogen phosphate is sourced from PubChem (CID 175269867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).