(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol

C9H19NO2 — CID 59083590

IUPAC(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol
SMILESC/C=C/[C@H](NC(C)C)[C@H](O)CO
InChIInChI=1S/C9H19NO2/c1-4-5-8(9(12)6-11)10-7(2)3/h4-5,7-12H,6H2,1-3H3/b5-4+/t8-,9+/m0/s1
InChIKeyLEIIBZIKODRSGA-HYNBTVFTSA-N
MW173.26 g/mol
LogP0.28
Rot. Bonds5

About (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol

(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol (PubChem CID 59083590) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol.

Molecular Properties

Compound Name(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol
PubChem CID59083590
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol
SMILESC/C=C/[C@H](NC(C)C)[C@H](O)CO
InChIInChI=1S/C9H19NO2/c1-4-5-8(9(12)6-11)10-7(2)3/h4-5,7-12H,6H2,1-3H3/b5-4+/t8-,9+/m0/s1
InChIKeyLEIIBZIKODRSGA-HYNBTVFTSA-N
XLogP0.28
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-6-(propan-2-ylamino)cyclohex-3-en-1-ol
CID 102264627
1-(Ethylamino)hex-4-ene-2,3-diol
CID 54351809
3-[[2-Hydroxy-3-(5-hydroxypent-1-en-3-ylamino)propyl]amino]pent-4-en-1-ol
CID 87785627
(2S)-3-(prop-2-enylamino)pent-4-ene-1,2-diol
CID 88270515
(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
CID 89102558
(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125227
(E,2S,3S)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125237
1-Methoxy-3-(pent-4-en-2-ylamino)propan-2-ol
CID 116040405
(E)-2-(2-hydroxyethylamino)non-3-en-1-ol
CID 117814544
(E)-2-(2-hydroxyethylamino)oct-3-en-1-ol
CID 117814808
1-Methoxy-3-(5-methylocta-2,7-dien-4-ylamino)butan-2-ol
CID 123315645
1-(1,2,3,6-Tetrahydropyridin-6-yl)butane-1,2-diol
CID 123327446

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol?
The IUPAC name of (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol (CID 59083590) is (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol.
What is the SMILES notation for (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol?
The canonical SMILES for (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol is C/C=C/[C@H](NC(C)C)[C@H](O)CO.
What is the InChIKey of (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol?
The InChIKey is LEIIBZIKODRSGA-HYNBTVFTSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-5-8(9(12)6-11)10-7(2)3/h4-5,7-12H,6H2,1-3H3/b5-4+/t8-,9+/m0/s1.
What are the key properties of (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol?
(E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol has a molecular weight of 173.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-(propan-2-ylamino)hex-4-ene-1,2-diol is sourced from PubChem (CID 59083590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).