(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol

C75H124N4O6 — CID 159066734

IUPAC(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol
SMILESC.CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)N(C)C)cc1.CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)NC)cc1.CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CC)NC)cc1.CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CC)NCC)cc1
InChIInChI=1S/C19H31NO2.C19H31NO.C18H29NO2.C18H29NO.CH4/c1-5-7-8-15-22-17-12-9-16(10-13-17)11-14-19(21)18(6-2)20(3)4;1-4-7-8-9-16-10-12-17(13-11-16)14-15-19(21)18(5-2)20-6-3;1-4-6-7-14-21-16-11-8-15(9-12-16)10-13-18(20)17(5-2)19-3;1-4-6-7-8-15-9-11-16(12-10-15)13-14-18(20)17(5-2)19-3;/h9-14,18-19,21H,5-8,15H2,1-4H3;10-15,18-21H,4-9H2,1-3H3;8-13,17-20H,4-7,14H2,1-3H3;9-14,17-20H,4-8H2,1-3H3;1H4/b14-11+;15-14+;13-10+;14-13+;/t2*18-,19+;2*17-,18+;/m1111./s1
InChIKeyJZDLTPRYBPUNSC-UUKABZKUSA-N
MW1177.84 g/mol
LogP16.21
Rot. Bonds39

About (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol

(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol (PubChem CID 159066734) has the molecular formula C75H124N4O6 and a molecular weight of 1177.84 g/mol. Its IUPAC name is (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol.

Molecular Properties

Compound Name(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol
PubChem CID159066734
Molecular FormulaC75H124N4O6
Molecular Weight1177.84 g/mol
Exact Mass1176.95
IUPAC Name(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol
SMILESC.CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)N(C)C)cc1.CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)NC)cc1.CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CC)NC)cc1.CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CC)NCC)cc1
InChIInChI=1S/C19H31NO2.C19H31NO.C18H29NO2.C18H29NO.CH4/c1-5-7-8-15-22-17-12-9-16(10-13-17)11-14-19(21)18(6-2)20(3)4;1-4-7-8-9-16-10-12-17(13-11-16)14-15-19(21)18(5-2)20-6-3;1-4-6-7-14-21-16-11-8-15(9-12-16)10-13-18(20)17(5-2)19-3;1-4-6-7-8-15-9-11-16(12-10-15)13-14-18(20)17(5-2)19-3;/h9-14,18-19,21H,5-8,15H2,1-4H3;10-15,18-21H,4-9H2,1-3H3;8-13,17-20H,4-7,14H2,1-3H3;9-14,17-20H,4-8H2,1-3H3;1H4/b14-11+;15-14+;13-10+;14-13+;/t2*18-,19+;2*17-,18+;/m1111./s1
InChIKeyJZDLTPRYBPUNSC-UUKABZKUSA-N
XLogP16.21
TPSA138.71 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.84
LogP ≤ 516.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol with MolForge

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Related Compounds

(E,3S,4R)-1-(4-butoxyphenyl)-4-(dimethylamino)hex-1-en-3-ol
CID 159218615
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748
(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
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1-hexoxy-4-pentylbenzene
CID 54277450
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 54336276
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol?
The IUPAC name of (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol (CID 159066734) is (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol.
What is the SMILES notation for (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol?
The canonical SMILES for (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol is C.CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)N(C)C)cc1.CCCCCOc1ccc(/C=C/[C@H](O)[C@@H](CC)NC)cc1.CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CC)NC)cc1.CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CC)NCC)cc1.
What is the InChIKey of (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol?
The InChIKey is JZDLTPRYBPUNSC-UUKABZKUSA-N. The full InChI is InChI=1S/C19H31NO2.C19H31NO.C18H29NO2.C18H29NO.CH4/c1-5-7-8-15-22-17-12-9-16(10-13-17)11-14-19(21)18(6-2)20(3)4;1-4-7-8-9-16-10-12-17(13-11-16)14-15-19(21)18(5-2)20-6-3;1-4-6-7-14-21-16-11-8-15(9-12-16)10-13-18(20)17(5-2)19-3;1-4-6-7-8-15-9-11-16(12-10-15)13-14-18(20)17(5-2)19-3;/h9-14,18-19,21H,5-8,15H2,1-4H3;10-15,18-21H,4-9H2,1-3H3;8-13,17-20H,4-7,14H2,1-3H3;9-14,17-20H,4-8H2,1-3H3;1H4/b14-11+;15-14+;13-10+;14-13+;/t2*18-,19+;2*17-,18+;/m1111./s1.
What are the key properties of (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol?
(E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol has a molecular weight of 1177.84 g/mol, XLogP of 16.21, 39 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-4-(dimethylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(ethylamino)-1-(4-pentylphenyl)hex-1-en-3-ol;methane;(E,3S,4R)-4-(methylamino)-1-(4-pentoxyphenyl)hex-1-en-3-ol;(E,3S,4R)-4-(methylamino)-1-(4-pentylphenyl)hex-1-en-3-ol is sourced from PubChem (CID 159066734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).