bis(1-hexoxyethyl) hydrogen phosphate

C16H35O6P — CID 87400533

IUPACbis(1-hexoxyethyl) hydrogen phosphate
SMILESCCCCCCOC(C)OP(=O)(O)OC(C)OCCCCCC
InChIInChI=1S/C16H35O6P/c1-5-7-9-11-13-19-15(3)21-23(17,18)22-16(4)20-14-12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyUGMBZIOHUVPVFF-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.01
Rot. Bonds16

About bis(1-hexoxyethyl) hydrogen phosphate

bis(1-hexoxyethyl) hydrogen phosphate (PubChem CID 87400533) has the molecular formula C16H35O6P and a molecular weight of 354.42 g/mol. Its IUPAC name is bis(1-hexoxyethyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(1-hexoxyethyl) hydrogen phosphate
PubChem CID87400533
Molecular FormulaC16H35O6P
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Namebis(1-hexoxyethyl) hydrogen phosphate
SMILESCCCCCCOC(C)OP(=O)(O)OC(C)OCCCCCC
InChIInChI=1S/C16H35O6P/c1-5-7-9-11-13-19-15(3)21-23(17,18)22-16(4)20-14-12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeyUGMBZIOHUVPVFF-UHFFFAOYSA-N
XLogP5.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'phosphor', 'substructure': 'N/A'}

Analyze bis(1-hexoxyethyl) hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethoxyethyl 1-propoxyethyl hydrogen phosphate
CID 126505914
bis(3-butoxybutan-2-yl) hydrogen phosphate
CID 139431135
2-(1-undecoxyethoxy)acetic acid
CID 122610996
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
CID 175210786
1-(1-hexoxyethoxy)ethanol
CID 22559456
2-(1-phosphonooxyethoxy)ethyl icosanoate
CID 18436586
2-(1-phosphonooxyethoxy)ethyl hexadecanoate
CID 18436590
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
1-dodecoxyethyl hydrogen sulfate
CID 20975887

Frequently Asked Questions

What is the IUPAC name of bis(1-hexoxyethyl) hydrogen phosphate?
The IUPAC name of bis(1-hexoxyethyl) hydrogen phosphate (CID 87400533) is bis(1-hexoxyethyl) hydrogen phosphate.
What is the SMILES notation for bis(1-hexoxyethyl) hydrogen phosphate?
The canonical SMILES for bis(1-hexoxyethyl) hydrogen phosphate is CCCCCCOC(C)OP(=O)(O)OC(C)OCCCCCC.
What is the InChIKey of bis(1-hexoxyethyl) hydrogen phosphate?
The InChIKey is UGMBZIOHUVPVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O6P/c1-5-7-9-11-13-19-15(3)21-23(17,18)22-16(4)20-14-12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,17,18).
What are the key properties of bis(1-hexoxyethyl) hydrogen phosphate?
bis(1-hexoxyethyl) hydrogen phosphate has a molecular weight of 354.42 g/mol, XLogP of 5.01, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hexoxyethyl) hydrogen phosphate is sourced from PubChem (CID 87400533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).