deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid

C24H42N2O4 — CID 174502167

IUPACdeuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.[2H]NN
InChIInChI=1S/C24H38O4.H4N2/c1-3-5-7-9-11-13-16-20-17-15-18-21(23(25)26)22(20)24(27)28-19-14-12-10-8-6-4-2;1-2/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-2H2/i/hD
InChIKeyLEDBVYJWSFIEMA-DYCDLGHISA-N
MW423.62 g/mol
LogP5.62
Rot. Bonds16

About deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid

deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid (PubChem CID 174502167) has the molecular formula C24H42N2O4 and a molecular weight of 423.62 g/mol. Its IUPAC name is deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid.

Molecular Properties

Compound Namedeuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
PubChem CID174502167
Molecular FormulaC24H42N2O4
Molecular Weight423.62 g/mol
Exact Mass423.32
IUPAC Namedeuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.[2H]NN
InChIInChI=1S/C24H38O4.H4N2/c1-3-5-7-9-11-13-16-20-17-15-18-21(23(25)26)22(20)24(27)28-19-14-12-10-8-6-4-2;1-2/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-2H2/i/hD
InChIKeyLEDBVYJWSFIEMA-DYCDLGHISA-N
XLogP5.62
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-octoxycarbonylphthalic acid
CID 141109904
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CID 174817102
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Frequently Asked Questions

What is the IUPAC name of deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid?
The IUPAC name of deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid (CID 174502167) is deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid.
What is the SMILES notation for deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid?
The canonical SMILES for deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid is CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)O.[2H]NN.
What is the InChIKey of deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid?
The InChIKey is LEDBVYJWSFIEMA-DYCDLGHISA-N. The full InChI is InChI=1S/C24H38O4.H4N2/c1-3-5-7-9-11-13-16-20-17-15-18-21(23(25)26)22(20)24(27)28-19-14-12-10-8-6-4-2;1-2/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-2H2/i/hD.
What are the key properties of deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid?
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid has a molecular weight of 423.62 g/mol, XLogP of 5.62, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid is sourced from PubChem (CID 174502167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).