8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid

C19H32N2O3 — CID 23807469

IUPAC8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid
SMILESCC1=C(C/C=N/NC(=O)CCCCCCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C19H32N2O3/c1-15-9-8-13-19(2,3)16(15)12-14-20-21-17(22)10-6-4-5-7-11-18(23)24/h14H,4-13H2,1-3H3,(H,21,22)(H,23,24)/b20-14+
InChIKeyITHYHYCGASMFPI-XSFVSMFZSA-N
MW336.48 g/mol
LogP4.43
Rot. Bonds10

About 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid

8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid (PubChem CID 23807469) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid.

Molecular Properties

Compound Name8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid
PubChem CID23807469
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid
SMILESCC1=C(C/C=N/NC(=O)CCCCCCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C19H32N2O3/c1-15-9-8-13-19(2,3)16(15)12-14-20-21-17(22)10-6-4-5-7-11-18(23)24/h14H,4-13H2,1-3H3,(H,21,22)(H,23,24)/b20-14+
InChIKeyITHYHYCGASMFPI-XSFVSMFZSA-N
XLogP4.43
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid?
The IUPAC name of 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid (CID 23807469) is 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid.
What is the SMILES notation for 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid?
The canonical SMILES for 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid is CC1=C(C/C=N/NC(=O)CCCCCCC(=O)O)C(C)(C)CCC1.
What is the InChIKey of 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid?
The InChIKey is ITHYHYCGASMFPI-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-15-9-8-13-19(2,3)16(15)12-14-20-21-17(22)10-6-4-5-7-11-18(23)24/h14H,4-13H2,1-3H3,(H,21,22)(H,23,24)/b20-14+.
What are the key properties of 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid?
8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid has a molecular weight of 336.48 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid is sourced from PubChem (CID 23807469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).