7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid

C26H45NO5 — CID 88824992

IUPAC7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid
SMILESCCCCCCC=C[C@H]1CCC(=NOC(CC(C)C)C(=O)O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C26H45NO5/c1-4-5-6-7-8-11-14-21-17-18-23(27-32-24(26(30)31)19-20(2)3)22(21)15-12-9-10-13-16-25(28)29/h11,14,20-22,24H,4-10,12-13,15-19H2,1-3H3,(H,28,29)(H,30,31)/t21-,22+,24?/m0/s1
InChIKeyHSTOPOQDVNOFRJ-JCVDRHSJSA-N
MW451.65 g/mol
LogP6.84
Rot. Bonds18

About 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid

7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid (PubChem CID 88824992) has the molecular formula C26H45NO5 and a molecular weight of 451.65 g/mol. Its IUPAC name is 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid
PubChem CID88824992
Molecular FormulaC26H45NO5
Molecular Weight451.65 g/mol
Exact Mass451.33
IUPAC Name7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid
SMILESCCCCCCC=C[C@H]1CCC(=NOC(CC(C)C)C(=O)O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C26H45NO5/c1-4-5-6-7-8-11-14-21-17-18-23(27-32-24(26(30)31)19-20(2)3)22(21)15-12-9-10-13-16-25(28)29/h11,14,20-22,24H,4-10,12-13,15-19H2,1-3H3,(H,28,29)(H,30,31)/t21-,22+,24?/m0/s1
InChIKeyHSTOPOQDVNOFRJ-JCVDRHSJSA-N
XLogP6.84
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid (CID 88824992) is 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid is CCCCCCC=C[C@H]1CCC(=NOC(CC(C)C)C(=O)O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid?
The InChIKey is HSTOPOQDVNOFRJ-JCVDRHSJSA-N. The full InChI is InChI=1S/C26H45NO5/c1-4-5-6-7-8-11-14-21-17-18-23(27-32-24(26(30)31)19-20(2)3)22(21)15-12-9-10-13-16-25(28)29/h11,14,20-22,24H,4-10,12-13,15-19H2,1-3H3,(H,28,29)(H,30,31)/t21-,22+,24?/m0/s1.
What are the key properties of 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid?
7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid has a molecular weight of 451.65 g/mol, XLogP of 6.84, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-(1-carboxy-3-methylbutoxy)imino-5-oct-1-enylcyclopentyl]heptanoic acid is sourced from PubChem (CID 88824992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).