7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene

C20H28O3 — CID 54081276

IUPAC7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene
SMILESCCC1(C)OC1CCC(C)=CCOc1ccc2c(c1)OCCC2
InChIInChI=1S/C20H28O3/c1-4-20(3)19(23-20)10-7-15(2)11-13-21-17-9-8-16-6-5-12-22-18(16)14-17/h8-9,11,14,19H,4-7,10,12-13H2,1-3H3
InChIKeyMNHKFFFLEZIYAJ-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.68
Rot. Bonds7

About 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene

7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene (PubChem CID 54081276) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene
PubChem CID54081276
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene
SMILESCCC1(C)OC1CCC(C)=CCOc1ccc2c(c1)OCCC2
InChIInChI=1S/C20H28O3/c1-4-20(3)19(23-20)10-7-15(2)11-13-21-17-9-8-16-6-5-12-22-18(16)14-17/h8-9,11,14,19H,4-7,10,12-13H2,1-3H3
InChIKeyMNHKFFFLEZIYAJ-UHFFFAOYSA-N
XLogP4.68
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene?
The IUPAC name of 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene (CID 54081276) is 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene?
The canonical SMILES for 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene is CCC1(C)OC1CCC(C)=CCOc1ccc2c(c1)OCCC2.
What is the InChIKey of 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene?
The InChIKey is MNHKFFFLEZIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-4-20(3)19(23-20)10-7-15(2)11-13-21-17-9-8-16-6-5-12-22-18(16)14-17/h8-9,11,14,19H,4-7,10,12-13H2,1-3H3.
What are the key properties of 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene?
7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene has a molecular weight of 316.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3-ethyl-3-methyloxiran-2-yl)-3-methylpent-2-enoxy]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 54081276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).