1-methoxy-1-oxooctadecane-9,10-disulfonic acid

C19H38O8S2 — CID 88568512

IUPAC1-methoxy-1-oxooctadecane-9,10-disulfonic acid
SMILESCCCCCCCCC(C(CCCCCCCC(=O)OC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C19H38O8S2/c1-3-4-5-6-8-11-14-17(28(21,22)23)18(29(24,25)26)15-12-9-7-10-13-16-19(20)27-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyZCWMRUHRYZRZGH-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.15
Rot. Bonds18

About 1-methoxy-1-oxooctadecane-9,10-disulfonic acid

1-methoxy-1-oxooctadecane-9,10-disulfonic acid (PubChem CID 88568512) has the molecular formula C19H38O8S2 and a molecular weight of 458.64 g/mol. Its IUPAC name is 1-methoxy-1-oxooctadecane-9,10-disulfonic acid.

Molecular Properties

Compound Name1-methoxy-1-oxooctadecane-9,10-disulfonic acid
PubChem CID88568512
Molecular FormulaC19H38O8S2
Molecular Weight458.64 g/mol
Exact Mass458.20
IUPAC Name1-methoxy-1-oxooctadecane-9,10-disulfonic acid
SMILESCCCCCCCCC(C(CCCCCCCC(=O)OC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C19H38O8S2/c1-3-4-5-6-8-11-14-17(28(21,22)23)18(29(24,25)26)15-12-9-7-10-13-16-19(20)27-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26)
InChIKeyZCWMRUHRYZRZGH-UHFFFAOYSA-N
XLogP4.15
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 11-chlorohexadecanoate
CID 13234969
methyl 10-hydroxy-9-methoxysulfonyloctadecanoate
CID 59156973
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 17-methyltetracosanoate
CID 91697154
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 9-hydroxyoctadecanoate
CID 593159

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-oxooctadecane-9,10-disulfonic acid?
The IUPAC name of 1-methoxy-1-oxooctadecane-9,10-disulfonic acid (CID 88568512) is 1-methoxy-1-oxooctadecane-9,10-disulfonic acid.
What is the SMILES notation for 1-methoxy-1-oxooctadecane-9,10-disulfonic acid?
The canonical SMILES for 1-methoxy-1-oxooctadecane-9,10-disulfonic acid is CCCCCCCCC(C(CCCCCCCC(=O)OC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-methoxy-1-oxooctadecane-9,10-disulfonic acid?
The InChIKey is ZCWMRUHRYZRZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O8S2/c1-3-4-5-6-8-11-14-17(28(21,22)23)18(29(24,25)26)15-12-9-7-10-13-16-19(20)27-2/h17-18H,3-16H2,1-2H3,(H,21,22,23)(H,24,25,26).
What are the key properties of 1-methoxy-1-oxooctadecane-9,10-disulfonic acid?
1-methoxy-1-oxooctadecane-9,10-disulfonic acid has a molecular weight of 458.64 g/mol, XLogP of 4.15, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-oxooctadecane-9,10-disulfonic acid is sourced from PubChem (CID 88568512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).