(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol

C17H27NO3 — CID 59561748

IUPAC(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
SMILESCCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIInChI=1S/C17H27NO3/c1-3-4-5-12-21-15-9-6-14(7-10-15)8-11-17(20)16(13-19)18-2/h6-11,16-20H,3-5,12-13H2,1-2H3/b11-8+/t16-,17+/m1/s1
InChIKeyUJAXCYIMLCSGBH-MXDRFRHJSA-N
MW293.41 g/mol
LogP2.21
Rot. Bonds10

About (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol

(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol (PubChem CID 59561748) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
PubChem CID59561748
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
SMILESCCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIInChI=1S/C17H27NO3/c1-3-4-5-12-21-15-9-6-14(7-10-15)8-11-17(20)16(13-19)18-2/h6-11,16-20H,3-5,12-13H2,1-2H3/b11-8+/t16-,17+/m1/s1
InChIKeyUJAXCYIMLCSGBH-MXDRFRHJSA-N
XLogP2.21
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
(E,2R,3S)-2-(methylamino)-5-(4-methylphenyl)pent-4-ene-1,3-diol
CID 139427671
(E)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-en-1-ol
CID 142508077
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol
CID 159218615
(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
CID 103092555
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
10-[4-[(E,4S)-3,4-dimethyloct-1-enyl]phenoxy]decan-1-ol
CID 144756784
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol?
The IUPAC name of (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol (CID 59561748) is (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol is CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1.
What is the InChIKey of (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol?
The InChIKey is UJAXCYIMLCSGBH-MXDRFRHJSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-5-12-21-15-9-6-14(7-10-15)8-11-17(20)16(13-19)18-2/h6-11,16-20H,3-5,12-13H2,1-2H3/b11-8+/t16-,17+/m1/s1.
What are the key properties of (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol?
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol has a molecular weight of 293.41 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol is sourced from PubChem (CID 59561748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).