5-methyltridecan-1-ol sulfate

C14H30O5S-2 — CID 18328634

IUPAC5-methyltridecan-1-ol sulfate
SMILESCCCCCCCCC(C)CCCCO.O=S(=O)([O-])[O-]
InChIInChI=1S/C14H30O.H2O4S/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-15;1-5(2,3)4/h14-15H,3-13H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyDVRFTQQSQVSVQR-UHFFFAOYSA-L
MW310.46 g/mol
LogP3.20
Rot. Bonds11

About 5-methyltridecan-1-ol sulfate

5-methyltridecan-1-ol sulfate (PubChem CID 18328634) has the molecular formula C14H30O5S-2 and a molecular weight of 310.46 g/mol. Its IUPAC name is 5-methyltridecan-1-ol sulfate.

Molecular Properties

Compound Name5-methyltridecan-1-ol sulfate
PubChem CID18328634
Molecular FormulaC14H30O5S-2
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Name5-methyltridecan-1-ol sulfate
SMILESCCCCCCCCC(C)CCCCO.O=S(=O)([O-])[O-]
InChIInChI=1S/C14H30O.H2O4S/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-15;1-5(2,3)4/h14-15H,3-13H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyDVRFTQQSQVSVQR-UHFFFAOYSA-L
XLogP3.20
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

6-methyltridecan-1-ol sulfate
CID 18328646
10-methylpentadecan-1-ol sulfate
CID 22027470
5-methylpentadecan-1-ol sulfate
CID 22027428
3-methylhexadecan-1-ol sulfate
CID 22027407
11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
5-methyldodecan-1-ol;sulfuric acid
CID 87950603
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
6-methylhexadecan-1-ol
CID 22027437
7-methylpentadecan-1-ol
CID 18427312
9-methylhexadecan-1-ol
CID 22027455
10-methylhexadecan-1-ol
CID 10244159
(6S)-6-methyloctadecan-1-ol
CID 162994676

Frequently Asked Questions

What is the IUPAC name of 5-methyltridecan-1-ol sulfate?
The IUPAC name of 5-methyltridecan-1-ol sulfate (CID 18328634) is 5-methyltridecan-1-ol sulfate.
What is the SMILES notation for 5-methyltridecan-1-ol sulfate?
The canonical SMILES for 5-methyltridecan-1-ol sulfate is CCCCCCCCC(C)CCCCO.O=S(=O)([O-])[O-].
What is the InChIKey of 5-methyltridecan-1-ol sulfate?
The InChIKey is DVRFTQQSQVSVQR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H30O.H2O4S/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-15;1-5(2,3)4/h14-15H,3-13H2,1-2H3;(H2,1,2,3,4)/p-2.
What are the key properties of 5-methyltridecan-1-ol sulfate?
5-methyltridecan-1-ol sulfate has a molecular weight of 310.46 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyltridecan-1-ol sulfate is sourced from PubChem (CID 18328634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).