hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol

C21H41NO5 — CID 173441559

IUPAChexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
SMILESCC(=CCO)C[N+](=O)[O-].CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C5H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5(2-3-7)4-6(8)9/h2-15H2,1H3,(H,17,18);2,7H,3-4H2,1H3
InChIKeyLGNSHVNWSVOWHZ-UHFFFAOYSA-N
MW387.56 g/mol
LogP5.75
Rot. Bonds17

About hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol

hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol (PubChem CID 173441559) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol.

Molecular Properties

Compound Namehexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
PubChem CID173441559
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Namehexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
SMILESCC(=CCO)C[N+](=O)[O-].CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C5H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5(2-3-7)4-6(8)9/h2-15H2,1H3,(H,17,18);2,7H,3-4H2,1H3
InChIKeyLGNSHVNWSVOWHZ-UHFFFAOYSA-N
XLogP5.75
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 131882435
pentacosanoic acid
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dodecanoic acid
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CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
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Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol?
The IUPAC name of hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol (CID 173441559) is hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol.
What is the SMILES notation for hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol?
The canonical SMILES for hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol is CC(=CCO)C[N+](=O)[O-].CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol?
The InChIKey is LGNSHVNWSVOWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C5H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5(2-3-7)4-6(8)9/h2-15H2,1H3,(H,17,18);2,7H,3-4H2,1H3.
What are the key properties of hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol?
hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol has a molecular weight of 387.56 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol is sourced from PubChem (CID 173441559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).