8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid

C18H22N2O4 — CID 23902604

IUPAC8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
SMILESC#CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C18H22N2O4/c1-2-13-24-16-11-9-15(10-12-16)14-19-20-17(21)7-5-3-4-6-8-18(22)23/h1,9-12,14H,3-8,13H2,(H,20,21)(H,22,23)/b19-14+
InChIKeyXGJCSDPXQUJWHQ-XMHGGMMESA-N
MW330.38 g/mol
LogP2.57
Rot. Bonds11

About 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid

8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid (PubChem CID 23902604) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid.

Molecular Properties

Compound Name8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
PubChem CID23902604
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid
SMILESC#CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C18H22N2O4/c1-2-13-24-16-11-9-15(10-12-16)14-19-20-17(21)7-5-3-4-6-8-18(22)23/h1,9-12,14H,3-8,13H2,(H,20,21)(H,22,23)/b19-14+
InChIKeyXGJCSDPXQUJWHQ-XMHGGMMESA-N
XLogP2.57
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.57
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-[(E)-(4-prop-2-ynoxyphenyl)methylideneamino]hexanediamide
CID 23760404
7-[(2E)-2-[[4-(2-hydroxyethoxy)phenyl]methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23864469
7-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 135777450
7-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 23749398
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 5004330
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
7-[(2E)-2-(naphthalen-2-ylmethylidene)hydrazinyl]-7-oxoheptanoic acid
CID 23778466

Frequently Asked Questions

What is the IUPAC name of 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid?
The IUPAC name of 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid (CID 23902604) is 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid.
What is the SMILES notation for 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid?
The canonical SMILES for 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid is C#CCOc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1.
What is the InChIKey of 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid?
The InChIKey is XGJCSDPXQUJWHQ-XMHGGMMESA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-13-24-16-11-9-15(10-12-16)14-19-20-17(21)7-5-3-4-6-8-18(22)23/h1,9-12,14H,3-8,13H2,(H,20,21)(H,22,23)/b19-14+.
What are the key properties of 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid?
8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-8-[(2E)-2-[(4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]octanoic acid is sourced from PubChem (CID 23902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).