3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid

C21H40O7S — CID 87451305

IUPAC3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
SMILESCCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C21H40O7S/c1-4-6-8-10-12-14-16-18(19(22)23)21(20(24)28-3,29(25,26)27)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,22,23)(H,25,26,27)
InChIKeyBBTBWUFWJWNHKV-UHFFFAOYSA-N
MW436.61 g/mol
LogP4.99
Rot. Bonds18

About 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid

3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid (PubChem CID 87451305) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
PubChem CID87451305
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
SMILESCCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C21H40O7S/c1-4-6-8-10-12-14-16-18(19(22)23)21(20(24)28-3,29(25,26)27)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,22,23)(H,25,26,27)
InChIKeyBBTBWUFWJWNHKV-UHFFFAOYSA-N
XLogP4.99
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
CID 87600511
CID 87600511
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
2-sulfo-2-(1-sulfoethyl)octadecanoic acid
CID 173114289
2,2-di(nonyl)-3-(8-sulfooctyl)butanedioic acid
CID 139728429
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid?
The IUPAC name of 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid (CID 87451305) is 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid.
What is the SMILES notation for 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid?
The canonical SMILES for 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid is CCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid?
The InChIKey is BBTBWUFWJWNHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7S/c1-4-6-8-10-12-14-16-18(19(22)23)21(20(24)28-3,29(25,26)27)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,22,23)(H,25,26,27).
What are the key properties of 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid?
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid has a molecular weight of 436.61 g/mol, XLogP of 4.99, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid is sourced from PubChem (CID 87451305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).