1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid

C27H58O9S2 — CID 174806499

IUPAC1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
SMILESC=CCOS(=O)(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C24H50O.C3H6O4S.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-7-8(4,5)6;1-5(2,3)4/h3-24H2,1-2H3;2H,1,3H2,(H,4,5,6);(H2,1,2,3,4)
InChIKeyZPTNGSOOWMURSC-UHFFFAOYSA-N
MW590.89 g/mol
LogP8.18
Rot. Bonds25

About 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid

1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid (PubChem CID 174806499) has the molecular formula C27H58O9S2 and a molecular weight of 590.89 g/mol. Its IUPAC name is 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid.

Molecular Properties

Compound Name1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
PubChem CID174806499
Molecular FormulaC27H58O9S2
Molecular Weight590.89 g/mol
Exact Mass590.35
IUPAC Name1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
SMILESC=CCOS(=O)(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C24H50O.C3H6O4S.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-7-8(4,5)6;1-5(2,3)4/h3-24H2,1-2H3;2H,1,3H2,(H,4,5,6);(H2,1,2,3,4)
InChIKeyZPTNGSOOWMURSC-UHFFFAOYSA-N
XLogP8.18
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
potassium;hydride;1-octadecoxyoctadecane;sulfuric acid
CID 173372797
sodium;hydride;sulfuric acid;1-tetradecoxytetradecane
CID 173005905
1-butoxyoctane;sulfuric acid;zinc
CID 175286221
CID 171000795
CID 171000795

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid?
The IUPAC name of 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid (CID 174806499) is 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid.
What is the SMILES notation for 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid?
The canonical SMILES for 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid is C=CCOS(=O)(=O)O.CCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid?
The InChIKey is ZPTNGSOOWMURSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.C3H6O4S.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-7-8(4,5)6;1-5(2,3)4/h3-24H2,1-2H3;2H,1,3H2,(H,4,5,6);(H2,1,2,3,4).
What are the key properties of 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid?
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid has a molecular weight of 590.89 g/mol, XLogP of 8.18, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid is sourced from PubChem (CID 174806499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).