7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid

C18H30N2O3 — CID 23749411

IUPAC7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid
SMILESCC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C18H30N2O3/c1-14-8-7-12-18(2,3)15(14)11-13-19-20-16(21)9-5-4-6-10-17(22)23/h13H,4-12H2,1-3H3,(H,20,21)(H,22,23)/b19-13+
InChIKeyFNFNDPOZBRCKFO-CPNJWEJPSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds9

About 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid

7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid (PubChem CID 23749411) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid.

Molecular Properties

Compound Name7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid
PubChem CID23749411
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid
SMILESCC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1
InChIInChI=1S/C18H30N2O3/c1-14-8-7-12-18(2,3)15(14)11-13-19-20-16(21)9-5-4-6-10-17(22)23/h13H,4-12H2,1-3H3,(H,20,21)(H,22,23)/b19-13+
InChIKeyFNFNDPOZBRCKFO-CPNJWEJPSA-N
XLogP4.04
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
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'}

Analyze 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid with MolForge

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Related Compounds

7-oxo-7-[(2E)-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydrazinyl]heptanoic acid
CID 23778467
8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoic acid
CID 23807469
8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid
CID 23836154
7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23920303
methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate
CID 23948178
8-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid
CID 24031690
8-oxo-8-[(2E)-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]hydrazinyl]octanoic acid
CID 24113938
7-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid
CID 24113940
N'-hydroxy-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]heptanediamide
CID 44507880
8-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-8-oxooctanoic acid
CID 44634605
7-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 44634638
2,2-dimethyl-5-(6-oxo-1H-pyridazin-4-yl)pentanoic acid
CID 174455037

Frequently Asked Questions

What is the IUPAC name of 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid?
The IUPAC name of 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid (CID 23749411) is 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid.
What is the SMILES notation for 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid?
The canonical SMILES for 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid is CC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1.
What is the InChIKey of 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid?
The InChIKey is FNFNDPOZBRCKFO-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14-8-7-12-18(2,3)15(14)11-13-19-20-16(21)9-5-4-6-10-17(22)23/h13H,4-12H2,1-3H3,(H,20,21)(H,22,23)/b19-13+.
What are the key properties of 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid?
7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid has a molecular weight of 322.45 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-7-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]heptanoic acid is sourced from PubChem (CID 23749411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).