(4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine

C18H33NO2 — CID 172932390

IUPAC(4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine
SMILESC=C[C@H](C)[C@@H](C)CC/C=N/O.C=C[C@H](C)[C@@H](C)CCC=O
InChIInChI=1S/C9H17NO.C9H16O/c1-4-8(2)9(3)6-5-7-10-11;1-4-8(2)9(3)6-5-7-10/h4,7-9,11H,1,5-6H2,2-3H3;4,7-9H,1,5-6H2,2-3H3/b10-7+;/t2*8-,9-/m00/s1
InChIKeyJRXGHOWYXAMZIB-OHQROJLYSA-N
MW295.47 g/mol
LogP5.11
Rot. Bonds10

About (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine

(4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine (PubChem CID 172932390) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine.

Molecular Properties

Compound Name(4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine
PubChem CID172932390
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine
SMILESC=C[C@H](C)[C@@H](C)CC/C=N/O.C=C[C@H](C)[C@@H](C)CCC=O
InChIInChI=1S/C9H17NO.C9H16O/c1-4-8(2)9(3)6-5-7-10-11;1-4-8(2)9(3)6-5-7-10/h4,7-9,11H,1,5-6H2,2-3H3;4,7-9H,1,5-6H2,2-3H3/b10-7+;/t2*8-,9-/m00/s1
InChIKeyJRXGHOWYXAMZIB-OHQROJLYSA-N
XLogP5.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4,5-dimethylhexanal
CID 54430420
N-(4-methylhexylidene)hydroxylamine
CID 163845285
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
CID 171777591
methane;4-methylpentanal
CID 87157049
(4S)-5-hydroxy-4-methylpentanal
CID 172722618
(4R)-5-hydroxy-4-methylpentanal
CID 130949697
N'-ethenyl-N-methyl-N-[(2S)-5-oxopentan-2-yl]prop-2-enimidamide
CID 176715255
2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid
CID 91613990
(2S,5E)-2-amino-5-hydroxyiminopentanoic acid
CID 53245664
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
3-hydroxy-2-methylhept-6-enal
CID 15601022
N-hept-6-enylidenehydroxylamine
CID 153435939

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine?
The IUPAC name of (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine (CID 172932390) is (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine.
What is the SMILES notation for (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine?
The canonical SMILES for (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine is C=C[C@H](C)[C@@H](C)CC/C=N/O.C=C[C@H](C)[C@@H](C)CCC=O.
What is the InChIKey of (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine?
The InChIKey is JRXGHOWYXAMZIB-OHQROJLYSA-N. The full InChI is InChI=1S/C9H17NO.C9H16O/c1-4-8(2)9(3)6-5-7-10-11;1-4-8(2)9(3)6-5-7-10/h4,7-9,11H,1,5-6H2,2-3H3;4,7-9H,1,5-6H2,2-3H3/b10-7+;/t2*8-,9-/m00/s1.
What are the key properties of (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine?
(4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine has a molecular weight of 295.47 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-dimethylhept-6-enal;(NE)-N-[(4S,5S)-4,5-dimethylhept-6-enylidene]hydroxylamine is sourced from PubChem (CID 172932390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).