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

C9H19NO2 — CID 89102558

IUPAC(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
SMILESC/C=C/[C@H](O)[C@@H](CO)NC(C)C
InChIInChI=1S/C9H19NO2/c1-4-5-9(12)8(6-11)10-7(2)3/h4-5,7-12H,6H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeyMRAWNXOKKOYCSP-VJIGKBMESA-N
MW173.26 g/mol
LogP0.28
Rot. Bonds5

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

(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol (PubChem CID 89102558) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
PubChem CID89102558
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
SMILESC/C=C/[C@H](O)[C@@H](CO)NC(C)C
InChIInChI=1S/C9H19NO2/c1-4-5-9(12)8(6-11)10-7(2)3/h4-5,7-12H,6H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeyMRAWNXOKKOYCSP-VJIGKBMESA-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

(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
CID 89125227
(Z,2S)-2-methylpent-3-en-1-ol
CID 101124729
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
(E)-2-methylhept-5-ene-1,4-diol
CID 10606868
2-(1-hydroxyethylamino)butane-1,3-diol
CID 88937689
(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
3,3-diphenyl-2-(propan-2-ylamino)propan-1-ol
CID 107292892
(2R,3S)-3-(propan-2-ylamino)pent-4-ene-1,2-diol
CID 15932901
2,3,4-trimethylhept-5-en-1-ol
CID 123346743
2-(hydroxyamino)butane-1,3-diol
CID 54575342
(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
(2S)-3-methyl-2-(sulfanylamino)butan-1-ol
CID 89196586

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol?
The IUPAC name of (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol (CID 89102558) is (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol is C/C=C/[C@H](O)[C@@H](CO)NC(C)C.
What is the InChIKey of (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol?
The InChIKey is MRAWNXOKKOYCSP-VJIGKBMESA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-5-9(12)8(6-11)10-7(2)3/h4-5,7-12H,6H2,1-3H3/b5-4+/t8-,9+/m1/s1.
What are the key properties of (E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol?
(E,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-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,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol is sourced from PubChem (CID 89102558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).