[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate

C24H48O4S — CID 141087746

IUPAC[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(C)(C)OS(=O)(=O)O
InChIInChI=1S/C24H48O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)28-29(25,26)27/h11-12H,4-10,13-23H2,1-3H3,(H,25,26,27)/b12-11-
InChIKeyHWOGQTLQHDIDCR-QXMHVHEDSA-N
MW432.71 g/mol
LogP8.18
Rot. Bonds21

About [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate

[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate (PubChem CID 141087746) has the molecular formula C24H48O4S and a molecular weight of 432.71 g/mol. Its IUPAC name is [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
PubChem CID141087746
Molecular FormulaC24H48O4S
Molecular Weight432.71 g/mol
Exact Mass432.33
IUPAC Name[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(C)(C)OS(=O)(=O)O
InChIInChI=1S/C24H48O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)28-29(25,26)27/h11-12H,4-10,13-23H2,1-3H3,(H,25,26,27)/b12-11-
InChIKeyHWOGQTLQHDIDCR-QXMHVHEDSA-N
XLogP8.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
[(Z)-1,1-dihydroxy-3-methyl-4-oxohenicos-12-en-3-yl] hydrogen sulfate
CID 141479756
(Z)-2,2-dimethylnonadec-7-ene
CID 176613705
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate
CID 171483688
2,2-dimethylicos-11-enamide
CID 57244584
tetradec-9-enyl hydrogen sulfate
CID 123445931
methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate?
The IUPAC name of [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate (CID 141087746) is [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate.
What is the SMILES notation for [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate?
The canonical SMILES for [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCCCCCC(C)(C)OS(=O)(=O)O.
What is the InChIKey of [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate?
The InChIKey is HWOGQTLQHDIDCR-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H48O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)28-29(25,26)27/h11-12H,4-10,13-23H2,1-3H3,(H,25,26,27)/b12-11-.
What are the key properties of [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate?
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate has a molecular weight of 432.71 g/mol, XLogP of 8.18, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate is sourced from PubChem (CID 141087746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).