(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol

C24H36N2O4 — CID 25187213

IUPAC(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
SMILESCCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C24H36N2O4/c1-2-3-4-5-6-8-11-14-21(27)15-12-9-7-10-13-16-24-25-22-19-20(26(28)29)17-18-23(22)30-24/h6,8,17-19,21,27H,2-5,7,9-16H2,1H3/b8-6-/t21-/m0/s1
InChIKeyYBUWRLFDSNTCBP-LHFJYWTJSA-N
MW416.56 g/mol
LogP6.90
Rot. Bonds16

About (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol

(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol (PubChem CID 25187213) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol.

Molecular Properties

Compound Name(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
PubChem CID25187213
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol
SMILESCCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C24H36N2O4/c1-2-3-4-5-6-8-11-14-21(27)15-12-9-7-10-13-16-24-25-22-19-20(26(28)29)17-18-23(22)30-24/h6,8,17-19,21,27H,2-5,7,9-16H2,1H3/b8-6-/t21-/m0/s1
InChIKeyYBUWRLFDSNTCBP-LHFJYWTJSA-N
XLogP6.90
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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(Z,8R)-1-(1H-benzimidazol-2-yl)heptadec-11-en-8-ol
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(Z,8R)-1-(5-anilino-1,3,4-oxadiazol-2-yl)heptadec-11-en-8-ol
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CID 102448908
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CID 68853918
4-[5-[(Z,8R)-8-hydroxyheptadec-11-enyl]-1H-1,2,4-triazol-3-yl]benzene-1,2-diol
CID 135953359

Frequently Asked Questions

What is the IUPAC name of (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol?
The IUPAC name of (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol (CID 25187213) is (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol.
What is the SMILES notation for (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol?
The canonical SMILES for (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol is CCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol?
The InChIKey is YBUWRLFDSNTCBP-LHFJYWTJSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-2-3-4-5-6-8-11-14-21(27)15-12-9-7-10-13-16-24-25-22-19-20(26(28)29)17-18-23(22)30-24/h6,8,17-19,21,27H,2-5,7,9-16H2,1H3/b8-6-/t21-/m0/s1.
What are the key properties of (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol?
(Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol has a molecular weight of 416.56 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,8R)-1-(5-nitro-1,3-benzoxazol-2-yl)heptadec-11-en-8-ol is sourced from PubChem (CID 25187213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).