[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid

C29H51O10P — CID 15151756

IUPAC[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid
SMILESCCCCCCCCCCc1cccc(P(=O)(O)O)c1OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C29H51O10P/c1-2-3-4-5-6-7-8-9-11-26-12-10-13-28(40(30,31)32)29(26)39-25-27-24-37-21-20-35-17-16-33-14-15-34-18-19-36-22-23-38-27/h10,12-13,27H,2-9,11,14-25H2,1H3,(H2,30,31,32)
InChIKeyMZFOTCFWXZDZTK-UHFFFAOYSA-N
MW590.69 g/mol
LogP4.03
Rot. Bonds13

About [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid

[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid (PubChem CID 15151756) has the molecular formula C29H51O10P and a molecular weight of 590.69 g/mol. Its IUPAC name is [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid
PubChem CID15151756
Molecular FormulaC29H51O10P
Molecular Weight590.69 g/mol
Exact Mass590.32
IUPAC Name[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid
SMILESCCCCCCCCCCc1cccc(P(=O)(O)O)c1OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C29H51O10P/c1-2-3-4-5-6-7-8-9-11-26-12-10-13-28(40(30,31)32)29(26)39-25-27-24-37-21-20-35-17-16-33-14-15-34-18-19-36-22-23-38-27/h10,12-13,27H,2-9,11,14-25H2,1H3,(H2,30,31,32)
InChIKeyMZFOTCFWXZDZTK-UHFFFAOYSA-N
XLogP4.03
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid 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

2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19-heptaoxacyclohenicosane
CID 13383664
2-[(4-decyl-2-diethoxyphosphorylphenoxy)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane
CID 13383667
(2-heptadecylphenyl)phosphonic acid
CID 23434842
2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
CID 87427337
2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 101183782
5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide
CID 11467797
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
2-[(2,3-dibutylphenoxy)methyl]oxirane
CID 154323434
ethane-1,2-diol;2-nonylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88792258
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
bis(1,4,7,10-tetraoxacyclododec-2-ylmethyl) 2,2-didodecylpropanedioate
CID 3478056

Frequently Asked Questions

What is the IUPAC name of [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid?
The IUPAC name of [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid (CID 15151756) is [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid.
What is the SMILES notation for [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid?
The canonical SMILES for [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid is CCCCCCCCCCc1cccc(P(=O)(O)O)c1OCC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid?
The InChIKey is MZFOTCFWXZDZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51O10P/c1-2-3-4-5-6-7-8-9-11-26-12-10-13-28(40(30,31)32)29(26)39-25-27-24-37-21-20-35-17-16-33-14-15-34-18-19-36-22-23-38-27/h10,12-13,27H,2-9,11,14-25H2,1H3,(H2,30,31,32).
What are the key properties of [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid?
[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid has a molecular weight of 590.69 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid is sourced from PubChem (CID 15151756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).