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

C8H17NO2 — CID 89125227

IUPAC(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
SMILESC/C=C/[C@@H](O)[C@H](CO)NCC
InChIInChI=1S/C8H17NO2/c1-3-5-8(11)7(6-10)9-4-2/h3,5,7-11H,4,6H2,1-2H3/b5-3+/t7-,8+/m0/s1
InChIKeyHPCKWIDORZJTDZ-IQPYVPGXSA-N
MW159.23 g/mol
LogP-0.11
Rot. Bonds5

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

(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol (PubChem CID 89125227) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
PubChem CID89125227
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol
SMILESC/C=C/[C@@H](O)[C@H](CO)NCC
InChIInChI=1S/C8H17NO2/c1-3-5-8(11)7(6-10)9-4-2/h3,5,7-11H,4,6H2,1-2H3/b5-3+/t7-,8+/m0/s1
InChIKeyHPCKWIDORZJTDZ-IQPYVPGXSA-N
XLogP-0.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.11
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,2R,3S)-2-(propan-2-ylamino)hex-4-ene-1,3-diol
CID 89102558
4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid
CID 89222751
(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
(Z)-N-ethylhex-4-en-3-amine
CID 142607380
(3S,4R,5E)-hepta-1,5-diene-3,4-diol
CID 131234166
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
(E,2S,3R)-2-(ethylamino)-3-methoxyoctadec-4-en-1-ol
CID 121392060
N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide
CID 138173872
(Z,2S)-2-methylpent-3-en-1-ol
CID 101124729
2-(methylamino)propane-1,1,3-triol
CID 175078903
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
CID 171119575
2,4-bis(ethylamino)octane-1,5-diol
CID 174656543

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol (CID 89125227) is (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol is C/C=C/[C@@H](O)[C@H](CO)NCC.
What is the InChIKey of (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol?
The InChIKey is HPCKWIDORZJTDZ-IQPYVPGXSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-5-8(11)7(6-10)9-4-2/h3,5,7-11H,4,6H2,1-2H3/b5-3+/t7-,8+/m0/s1.
What are the key properties of (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol?
(E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol has a molecular weight of 159.23 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(ethylamino)hex-4-ene-1,3-diol is sourced from PubChem (CID 89125227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).