4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid

C25H33NO3 — CID 162326242

IUPAC4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid
SMILESCC1=CCC(C)(C)CCC(C)(C)CC=C1C(/C=C/c1ccc(C(=O)O)cc1)=N/O
InChIInChI=1S/C25H33NO3/c1-18-12-14-24(2,3)16-17-25(4,5)15-13-21(18)22(26-29)11-8-19-6-9-20(10-7-19)23(27)28/h6-13,29H,14-17H2,1-5H3,(H,27,28)/b11-8+,18-12?,21-13?,26-22+
InChIKeyPQBQGGQGEWTRSG-LSWZQYARSA-N
MW395.54 g/mol
LogP6.73
Rot. Bonds4

About 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid

4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid (PubChem CID 162326242) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid
PubChem CID162326242
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid
SMILESCC1=CCC(C)(C)CCC(C)(C)CC=C1C(/C=C/c1ccc(C(=O)O)cc1)=N/O
InChIInChI=1S/C25H33NO3/c1-18-12-14-24(2,3)16-17-25(4,5)15-13-21(18)22(26-29)11-8-19-6-9-20(10-7-19)23(27)28/h6-13,29H,14-17H2,1-5H3,(H,27,28)/b11-8+,18-12?,21-13?,26-22+
InChIKeyPQBQGGQGEWTRSG-LSWZQYARSA-N
XLogP6.73
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid (CID 162326242) is 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid is CC1=CCC(C)(C)CCC(C)(C)CC=C1C(/C=C/c1ccc(C(=O)O)cc1)=N/O.
What is the InChIKey of 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid?
The InChIKey is PQBQGGQGEWTRSG-LSWZQYARSA-N. The full InChI is InChI=1S/C25H33NO3/c1-18-12-14-24(2,3)16-17-25(4,5)15-13-21(18)22(26-29)11-8-19-6-9-20(10-7-19)23(27)28/h6-13,29H,14-17H2,1-5H3,(H,27,28)/b11-8+,18-12?,21-13?,26-22+.
What are the key properties of 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid?
4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid has a molecular weight of 395.54 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3E)-3-hydroxyimino-3-(4,4,7,7,10-pentamethylcyclodeca-1,9-dien-1-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 162326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).