N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine

C27H43NO4 — CID 10741995

IUPACN-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine
SMILESCCCCCC/C=C/C=C/CCCCC1(CCC(COc2ccccc2)NO)OCCO1
InChIInChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-27(31-22-23-32-27)21-19-25(28-29)24-30-26-17-14-13-15-18-26/h7-10,13-15,17-18,25,28-29H,2-6,11-12,16,19-24H2,1H3/b8-7+,10-9+
InChIKeyFYEUQTFLJNBFMD-XBLVEGMJSA-N
MW445.64 g/mol
LogP6.58
Rot. Bonds18

About N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine

N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine (PubChem CID 10741995) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine
PubChem CID10741995
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC NameN-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine
SMILESCCCCCC/C=C/C=C/CCCCC1(CCC(COc2ccccc2)NO)OCCO1
InChIInChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-27(31-22-23-32-27)21-19-25(28-29)24-30-26-17-14-13-15-18-26/h7-10,13-15,17-18,25,28-29H,2-6,11-12,16,19-24H2,1H3/b8-7+,10-9+
InChIKeyFYEUQTFLJNBFMD-XBLVEGMJSA-N
XLogP6.58
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433
CID 70492452
CID 70492452
N-methyl-1-phenoxynonan-2-amine
CID 63416660
N-ethyl-1-phenoxydecan-2-amine
CID 63416219
N-ethyl-1-phenoxyhexadecan-2-amine
CID 24936576
1-phenoxydecan-2-ylhydrazine
CID 105212962
(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol
CID 58713414
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
1-phenoxy-N-propyldecan-2-amine
CID 63416663
1-phenoxytetradecan-2-ol
CID 11609222
(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol
CID 70857467

Frequently Asked Questions

What is the IUPAC name of N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine?
The IUPAC name of N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine (CID 10741995) is N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine.
What is the SMILES notation for N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine?
The canonical SMILES for N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine is CCCCCC/C=C/C=C/CCCCC1(CCC(COc2ccccc2)NO)OCCO1.
What is the InChIKey of N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine?
The InChIKey is FYEUQTFLJNBFMD-XBLVEGMJSA-N. The full InChI is InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-27(31-22-23-32-27)21-19-25(28-29)24-30-26-17-14-13-15-18-26/h7-10,13-15,17-18,25,28-29H,2-6,11-12,16,19-24H2,1H3/b8-7+,10-9+.
What are the key properties of N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine?
N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine has a molecular weight of 445.64 g/mol, XLogP of 6.58, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-phenoxy-4-[2-[(5E,7E)-tetradeca-5,7-dienyl]-1,3-dioxolan-2-yl]butan-2-yl]hydroxylamine is sourced from PubChem (CID 10741995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).