N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine

C18H29NO4 — CID 11163104

IUPACN-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine
SMILESC/C=C/CC(CNO)C[C@H](OCc1ccccc1)C(OC)OC
InChIInChI=1S/C18H29NO4/c1-4-5-9-16(13-19-20)12-17(18(21-2)22-3)23-14-15-10-7-6-8-11-15/h4-8,10-11,16-20H,9,12-14H2,1-3H3/b5-4+/t16?,17-/m0/s1
InChIKeyKXGJXQVNEMEJJI-JNMRIYKTSA-N
MW323.43 g/mol
LogP3.14
Rot. Bonds12

About N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine

N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine (PubChem CID 11163104) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine
PubChem CID11163104
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC NameN-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine
SMILESC/C=C/CC(CNO)C[C@H](OCc1ccccc1)C(OC)OC
InChIInChI=1S/C18H29NO4/c1-4-5-9-16(13-19-20)12-17(18(21-2)22-3)23-14-15-10-7-6-8-11-15/h4-8,10-11,16-20H,9,12-14H2,1-3H3/b5-4+/t16?,17-/m0/s1
InChIKeyKXGJXQVNEMEJJI-JNMRIYKTSA-N
XLogP3.14
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine?
The IUPAC name of N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine (CID 11163104) is N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine.
What is the SMILES notation for N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine?
The canonical SMILES for N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine is C/C=C/CC(CNO)C[C@H](OCc1ccccc1)C(OC)OC.
What is the InChIKey of N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine?
The InChIKey is KXGJXQVNEMEJJI-JNMRIYKTSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-5-9-16(13-19-20)12-17(18(21-2)22-3)23-14-15-10-7-6-8-11-15/h4-8,10-11,16-20H,9,12-14H2,1-3H3/b5-4+/t16?,17-/m0/s1.
What are the key properties of N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine?
N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine has a molecular weight of 323.43 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine is sourced from PubChem (CID 11163104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).