7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid

C15H19NO5 — CID 57140062

IUPAC7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid
SMILESCC(=CCCCCC(=O)O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO5/c1-12(5-3-2-4-6-15(17)18)11-21-14-9-7-13(8-10-14)16(19)20/h5,7-10H,2-4,6,11H2,1H3,(H,17,18)
InChIKeySOVXJZQNSSUAMT-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.56
Rot. Bonds9

About 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid

7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid (PubChem CID 57140062) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid.

Molecular Properties

Compound Name7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid
PubChem CID57140062
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid
SMILESCC(=CCCCCC(=O)O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO5/c1-12(5-3-2-4-6-15(17)18)11-21-14-9-7-13(8-10-14)16(19)20/h5,7-10H,2-4,6,11H2,1H3,(H,17,18)
InChIKeySOVXJZQNSSUAMT-UHFFFAOYSA-N
XLogP3.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
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

5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
CID 13322670
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid
CID 101050771
3-(4-nitrophenoxy)propanoate
CID 6993075

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid?
The IUPAC name of 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid (CID 57140062) is 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid.
What is the SMILES notation for 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid?
The canonical SMILES for 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid is CC(=CCCCCC(=O)O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid?
The InChIKey is SOVXJZQNSSUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-12(5-3-2-4-6-15(17)18)11-21-14-9-7-13(8-10-14)16(19)20/h5,7-10H,2-4,6,11H2,1H3,(H,17,18).
What are the key properties of 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid?
7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(4-nitrophenoxy)oct-6-enoic acid is sourced from PubChem (CID 57140062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).