(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol

C20H34O3 — CID 162904615

IUPAC(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CC/C(=C\CO)CO
InChIInChI=1S/C20H34O3/c1-16(2)7-5-8-17(3)9-6-13-20(4)19(23-20)11-10-18(15-22)12-14-21/h7,9,12,19,21-22H,5-6,8,10-11,13-15H2,1-4H3/b17-9+,18-12+/t19-,20-/m1/s1
InChIKeyLFYMJFPNNFFEMZ-WWPZXGFGSA-N
MW322.49 g/mol
LogP4.31
Rot. Bonds11

About (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol

(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 162904615) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
PubChem CID162904615
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CC/C(=C\CO)CO
InChIInChI=1S/C20H34O3/c1-16(2)7-5-8-17(3)9-6-13-20(4)19(23-20)11-10-18(15-22)12-14-21/h7,9,12,19,21-22H,5-6,8,10-11,13-15H2,1-4H3/b17-9+,18-12+/t19-,20-/m1/s1
InChIKeyLFYMJFPNNFFEMZ-WWPZXGFGSA-N
XLogP4.31
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
(6S)-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-2-en-5-one
CID 163048963
(2E,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 10236560
(2Z,6E,10E)-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-triene-1,12-diol
CID 23466450
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3-ethyl-7-methylnona-2,6-dien-1-ol
CID 101236693
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol;methoxymethane
CID 23466441
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol (CID 162904615) is (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol is CC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1CC/C(=C\CO)CO.
What is the InChIKey of (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is LFYMJFPNNFFEMZ-WWPZXGFGSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)7-5-8-17(3)9-6-13-20(4)19(23-20)11-10-18(15-22)12-14-21/h7,9,12,19,21-22H,5-6,8,10-11,13-15H2,1-4H3/b17-9+,18-12+/t19-,20-/m1/s1.
What are the key properties of (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol?
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 162904615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).