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

C30H59O6PS — CID 140991773

IUPAC2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid
SMILESCCCCCC(CCSCCCCCCCCC(C)OP(=O)(O)C(OCCC)C(=O)O)C1CCCCCC1
InChIInChI=1S/C30H59O6PS/c1-4-6-13-19-28(27-20-15-10-11-16-21-27)22-25-38-24-17-12-8-7-9-14-18-26(3)36-37(33,34)30(29(31)32)35-23-5-2/h26-28,30H,4-25H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyBDJPOBQKNAWKAB-UHFFFAOYSA-N
MW578.84 g/mol
LogP9.44
Rot. Bonds24

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

2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid (PubChem CID 140991773) has the molecular formula C30H59O6PS and a molecular weight of 578.84 g/mol. Its IUPAC name is 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid.

Molecular Properties

Compound Name2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid
PubChem CID140991773
Molecular FormulaC30H59O6PS
Molecular Weight578.84 g/mol
Exact Mass578.38
IUPAC Name2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid
SMILESCCCCCC(CCSCCCCCCCCC(C)OP(=O)(O)C(OCCC)C(=O)O)C1CCCCCC1
InChIInChI=1S/C30H59O6PS/c1-4-6-13-19-28(27-20-15-10-11-16-21-27)22-25-38-24-17-12-8-7-9-14-18-26(3)36-37(33,34)30(29(31)32)35-23-5-2/h26-28,30H,4-25H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyBDJPOBQKNAWKAB-UHFFFAOYSA-N
XLogP9.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.44
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-propoxypropanoic acid
CID 140991785
hexadecan-8-ylcyclohexane
CID 91510029
undecan-5-ylcyclohexane
CID 524419
6-cyclohexyldecyl carbamate
CID 70556984
6-pentadecan-3-ylcycloundecane-1-carboxylic acid
CID 71129172
2-cyclohexyldecanoic acid
CID 19004831
CID 22214505
CID 22214505
tris(1-cyclohexylhexadecyl) phosphate
CID 88626297
2-cyclopentyltridecanoic acid
CID 22665117
nonan-3-ylcyclopentane
CID 19893531
4-cyclopropylheptadecanoic acid
CID 68637833
2-cyclohexyl-4-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]butanoic acid
CID 160562637

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid?
The IUPAC name of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid (CID 140991773) is 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid.
What is the SMILES notation for 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid?
The canonical SMILES for 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid is CCCCCC(CCSCCCCCCCCC(C)OP(=O)(O)C(OCCC)C(=O)O)C1CCCCCC1.
What is the InChIKey of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid?
The InChIKey is BDJPOBQKNAWKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59O6PS/c1-4-6-13-19-28(27-20-15-10-11-16-21-27)22-25-38-24-17-12-8-7-9-14-18-26(3)36-37(33,34)30(29(31)32)35-23-5-2/h26-28,30H,4-25H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid?
2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxyacetic acid has a molecular weight of 578.84 g/mol, XLogP of 9.44, 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-propoxyacetic acid is sourced from PubChem (CID 140991773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).