hexadec-1-en-1-ol;sulfuric acid

C16H34O5S — CID 173403496

IUPAChexadec-1-en-1-ol;sulfuric acid
SMILESCCCCCCCCCCCCCCC=CO.O=S(=O)(O)O
InChIInChI=1S/C16H32O.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5(2,3)4/h15-17H,2-14H2,1H3;(H2,1,2,3,4)
InChIKeyMPIOFKCMJFWAIS-UHFFFAOYSA-N
MW338.51 g/mol
LogP5.50
Rot. Bonds13

About hexadec-1-en-1-ol;sulfuric acid

hexadec-1-en-1-ol;sulfuric acid (PubChem CID 173403496) has the molecular formula C16H34O5S and a molecular weight of 338.51 g/mol. Its IUPAC name is hexadec-1-en-1-ol;sulfuric acid.

Molecular Properties

Compound Namehexadec-1-en-1-ol;sulfuric acid
PubChem CID173403496
Molecular FormulaC16H34O5S
Molecular Weight338.51 g/mol
Exact Mass338.21
IUPAC Namehexadec-1-en-1-ol;sulfuric acid
SMILESCCCCCCCCCCCCCCC=CO.O=S(=O)(O)O
InChIInChI=1S/C16H32O.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5(2,3)4/h15-17H,2-14H2,1H3;(H2,1,2,3,4)
InChIKeyMPIOFKCMJFWAIS-UHFFFAOYSA-N
XLogP5.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-pentacos-1-en-1-ol
CID 135335589
(Z)-pentadec-1-en-1-ol
CID 135331786
(1E)-octadeca-1,11-dien-1-ol
CID 138611647
(1Z,7Z)-trideca-1,7-dien-1-ol
CID 175047617
acetic acid;hexadec-1-en-1-ol
CID 71357658
acetic acid;tetracos-1-en-1-ol
CID 71418206
octadeca-1,13-dien-1-ol
CID 173121354
(E)-octadec-1-ene-1-sulfonic acid
CID 6437334
sulfuric acid;tridecane
CID 91872702
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
tetradec-3-ene-1-sulfonic acid
CID 54404053

Frequently Asked Questions

What is the IUPAC name of hexadec-1-en-1-ol;sulfuric acid?
The IUPAC name of hexadec-1-en-1-ol;sulfuric acid (CID 173403496) is hexadec-1-en-1-ol;sulfuric acid.
What is the SMILES notation for hexadec-1-en-1-ol;sulfuric acid?
The canonical SMILES for hexadec-1-en-1-ol;sulfuric acid is CCCCCCCCCCCCCCC=CO.O=S(=O)(O)O.
What is the InChIKey of hexadec-1-en-1-ol;sulfuric acid?
The InChIKey is MPIOFKCMJFWAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5(2,3)4/h15-17H,2-14H2,1H3;(H2,1,2,3,4).
What are the key properties of hexadec-1-en-1-ol;sulfuric acid?
hexadec-1-en-1-ol;sulfuric acid has a molecular weight of 338.51 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-1-en-1-ol;sulfuric acid is sourced from PubChem (CID 173403496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).