(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid

C15H21NO2 — CID 138719986

IUPAC(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid
SMILES[H]/N=C/CC(CC)C1C/C=C\C(C(=O)O)=C/CC1=C
InChIInChI=1S/C15H21NO2/c1-3-12(9-10-16)14-6-4-5-13(15(17)18)8-7-11(14)2/h4-5,8,10,12,14,16H,2-3,6-7,9H2,1H3,(H,17,18)/b5-4-,13-8+,16-10+
InChIKeyBMFHCXKAXQWHDL-PPZNOTIGSA-N
MW247.34 g/mol
LogP3.59
Rot. Bonds5

About (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid

(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid (PubChem CID 138719986) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid
PubChem CID138719986
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid
SMILES[H]/N=C/CC(CC)C1C/C=C\C(C(=O)O)=C/CC1=C
InChIInChI=1S/C15H21NO2/c1-3-12(9-10-16)14-6-4-5-13(15(17)18)8-7-11(14)2/h4-5,8,10,12,14,16H,2-3,6-7,9H2,1H3,(H,17,18)/b5-4-,13-8+,16-10+
InChIKeyBMFHCXKAXQWHDL-PPZNOTIGSA-N
XLogP3.59
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid?
The IUPAC name of (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid (CID 138719986) is (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid.
What is the SMILES notation for (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid?
The canonical SMILES for (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid is [H]/N=C/CC(CC)C1C/C=C\C(C(=O)O)=C/CC1=C.
What is the InChIKey of (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid?
The InChIKey is BMFHCXKAXQWHDL-PPZNOTIGSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-12(9-10-16)14-6-4-5-13(15(17)18)8-7-11(14)2/h4-5,8,10,12,14,16H,2-3,6-7,9H2,1H3,(H,17,18)/b5-4-,13-8+,16-10+.
What are the key properties of (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid?
(1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,7Z)-5-(1-iminopentan-3-yl)-4-methylidenecycloocta-1,7-diene-1-carboxylic acid is sourced from PubChem (CID 138719986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).