methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate

C18H33NO4 — CID 135499816

IUPACmethyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate
SMILESCOC(=O)/C(N=O)=C(\O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C18H33NO4/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(20)17(19-22)18(21)23-3/h15,20H,4-14H2,1-3H3/b17-16+
InChIKeyPMIRVXNJALOHHC-WUKNDPDISA-N
MW327.47 g/mol
LogP5.64
Rot. Bonds14

About methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate

methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate (PubChem CID 135499816) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate
PubChem CID135499816
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Namemethyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate
SMILESCOC(=O)/C(N=O)=C(\O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C18H33NO4/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(20)17(19-22)18(21)23-3/h15,20H,4-14H2,1-3H3/b17-16+
InChIKeyPMIRVXNJALOHHC-WUKNDPDISA-N
XLogP5.64
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135431326
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methyl 21-methyldocosanoate
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methoxymethane;16-methylheptadecanoic acid
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16-methylheptadecanoic acid
CID 87200881
16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine
CID 175713444
N-methoxy-7-methyloctanamide
CID 174552254
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
13-methyl-3-oxotetradecanoic acid
CID 171037403

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate?
The IUPAC name of methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate (CID 135499816) is methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate.
What is the SMILES notation for methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate?
The canonical SMILES for methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate is COC(=O)/C(N=O)=C(\O)CCCCCCCCCCCC(C)C.
What is the InChIKey of methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate?
The InChIKey is PMIRVXNJALOHHC-WUKNDPDISA-N. The full InChI is InChI=1S/C18H33NO4/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(20)17(19-22)18(21)23-3/h15,20H,4-14H2,1-3H3/b17-16+.
What are the key properties of methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate?
methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate has a molecular weight of 327.47 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxy-15-methyl-2-nitrosohexadec-2-enoate is sourced from PubChem (CID 135499816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).