4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol

C22H37NO3 — CID 135615488

IUPAC4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
SMILESCCCCCCCCCCC/C(=N\O)c1cc(OCCCC)ccc1O
InChIInChI=1S/C22H37NO3/c1-3-5-7-8-9-10-11-12-13-14-21(23-25)20-18-19(15-16-22(20)24)26-17-6-4-2/h15-16,18,24-25H,3-14,17H2,1-2H3/b23-21+
InChIKeyKJVPVXWCFLMTMC-XTQSDGFTSA-N
MW363.54 g/mol
LogP6.67
Rot. Bonds15

About 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol

4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol (PubChem CID 135615488) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
PubChem CID135615488
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
SMILESCCCCCCCCCCC/C(=N\O)c1cc(OCCCC)ccc1O
InChIInChI=1S/C22H37NO3/c1-3-5-7-8-9-10-11-12-13-14-21(23-25)20-18-19(15-16-22(20)24)26-17-6-4-2/h15-16,18,24-25H,3-14,17H2,1-2H3/b23-21+
InChIKeyKJVPVXWCFLMTMC-XTQSDGFTSA-N
XLogP6.67
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 56.67
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 5139795
5-butoxy-2-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135699539
5-butoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 4282509
4-ethoxy-2-[(E)-C-[(8E)-8-(5-ethoxy-2-hydroxyphenyl)-8-hydroxyiminooctyl]-N-hydroxycarbonimidoyl]phenol
CID 135589308
4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol
CID 4144645
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol
CID 135589135
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
N-[1-(3-butoxyphenyl)tetradecylidene]hydroxylamine
CID 71832094
(NE)-N-[(10E)-1,10-bis(4-hexoxyphenyl)-10-hydroxyiminodecylidene]hydroxylamine
CID 5362368
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol?
The IUPAC name of 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol (CID 135615488) is 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol.
What is the SMILES notation for 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol?
The canonical SMILES for 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol is CCCCCCCCCCC/C(=N\O)c1cc(OCCCC)ccc1O.
What is the InChIKey of 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol?
The InChIKey is KJVPVXWCFLMTMC-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H37NO3/c1-3-5-7-8-9-10-11-12-13-14-21(23-25)20-18-19(15-16-22(20)24)26-17-6-4-2/h15-16,18,24-25H,3-14,17H2,1-2H3/b23-21+.
What are the key properties of 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol?
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol has a molecular weight of 363.54 g/mol, XLogP of 6.67, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol is sourced from PubChem (CID 135615488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).