4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one

C17H25NO3 — CID 24899892

IUPAC4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCCCC/C=N/O)cc1
InChIInChI=1S/C17H25NO3/c1-15(19)7-8-16-9-11-17(12-10-16)21-14-6-4-2-3-5-13-18-20/h9-13,20H,2-8,14H2,1H3/b18-13+
InChIKeyZMINHEGDTOUZRT-QGOAFFKASA-N
MW291.39 g/mol
LogP4.00
Rot. Bonds11

About 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one

4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one (PubChem CID 24899892) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
PubChem CID24899892
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCCCC/C=N/O)cc1
InChIInChI=1S/C17H25NO3/c1-15(19)7-8-16-9-11-17(12-10-16)21-14-6-4-2-3-5-13-18-20/h9-13,20H,2-8,14H2,1H3/b18-13+
InChIKeyZMINHEGDTOUZRT-QGOAFFKASA-N
XLogP4.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[4-(3-oxobutyl)phenoxy]butanehydrazide
CID 63577003
4-[4-(3-methylsulfanylpropoxy)phenyl]butan-2-one
CID 115650921
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
6-(4-butylphenoxy)hexan-2-one
CID 115492852
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897
4-(4-pent-3-ynoxyphenyl)butan-2-one
CID 104743737
1-[2-[4-(3-oxobutyl)phenoxy]ethyl]pyridin-2-one
CID 82898830
(NE)-N-[7-(4-anilinophenoxy)heptylidene]hydroxylamine
CID 143158614

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one (CID 24899892) is 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCCCCCC/C=N/O)cc1.
What is the InChIKey of 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one?
The InChIKey is ZMINHEGDTOUZRT-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25NO3/c1-15(19)7-8-16-9-11-17(12-10-16)21-14-6-4-2-3-5-13-18-20/h9-13,20H,2-8,14H2,1H3/b18-13+.
What are the key properties of 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one?
4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one has a molecular weight of 291.39 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7E)-7-hydroxyiminoheptoxy]phenyl]butan-2-one is sourced from PubChem (CID 24899892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).