2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid

C31H61O6PS — CID 140991785

IUPAC2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid
SMILESCCCCCC(CCSCCCCCCCCC(C)OP(=O)(O)C(C)(OCCC)C(=O)O)C1CCCCCC1
InChIInChI=1S/C31H61O6PS/c1-5-7-14-20-29(28-21-16-11-12-17-22-28)23-26-39-25-18-13-9-8-10-15-19-27(3)37-38(34,35)31(4,30(32)33)36-24-6-2/h27-29H,5-26H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyPWBKUJRXJGTPLA-UHFFFAOYSA-N
MW592.86 g/mol
LogP9.83
Rot. Bonds24

About 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid

2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid (PubChem CID 140991785) has the molecular formula C31H61O6PS and a molecular weight of 592.86 g/mol. Its IUPAC name is 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid
PubChem CID140991785
Molecular FormulaC31H61O6PS
Molecular Weight592.86 g/mol
Exact Mass592.39
IUPAC Name2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid
SMILESCCCCCC(CCSCCCCCCCCC(C)OP(=O)(O)C(C)(OCCC)C(=O)O)C1CCCCCC1
InChIInChI=1S/C31H61O6PS/c1-5-7-14-20-29(28-21-16-11-12-17-22-28)23-26-39-25-18-13-9-8-10-15-19-27(3)37-38(34,35)31(4,30(32)33)36-24-6-2/h27-29H,5-26H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyPWBKUJRXJGTPLA-UHFFFAOYSA-N
XLogP9.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 59.83
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

2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid
CID 140991773
2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
CID 140991752
hexadecan-8-ylcyclohexane
CID 91510029
undecan-5-ylcyclohexane
CID 524419
6-cyclohexyldecyl carbamate
CID 70556984
6-pentadecan-3-ylcycloundecane-1-carboxylic acid
CID 71129172
CID 22214505
CID 22214505
tris(1-cyclohexylhexadecyl) phosphate
CID 88626297
[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid
CID 151015574
nonan-3-ylcyclopentane
CID 19893531
2-cyclohexyldecanoic acid
CID 19004831
1-(hexyldisulfanyl)ethylcyclohexane
CID 118070755

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid?
The IUPAC name of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid (CID 140991785) is 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid.
What is the SMILES notation for 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid?
The canonical SMILES for 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid is CCCCCC(CCSCCCCCCCCC(C)OP(=O)(O)C(C)(OCCC)C(=O)O)C1CCCCCC1.
What is the InChIKey of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid?
The InChIKey is PWBKUJRXJGTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61O6PS/c1-5-7-14-20-29(28-21-16-11-12-17-22-28)23-26-39-25-18-13-9-8-10-15-19-27(3)37-38(34,35)31(4,30(32)33)36-24-6-2/h27-29H,5-26H2,1-4H3,(H,32,33)(H,34,35).
What are the key properties of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid?
2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid has a molecular weight of 592.86 g/mol, XLogP of 9.83, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid is sourced from PubChem (CID 140991785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).