6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran

C21H30O3 — CID 54207005

IUPAC6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran
SMILESCC(=CCOc1ccc2c(c1)OCC2)CCC1OC1(C)CC(C)C
InChIInChI=1S/C21H30O3/c1-15(2)14-21(4)20(24-21)8-5-16(3)9-11-22-18-7-6-17-10-12-23-19(17)13-18/h6-7,9,13,15,20H,5,8,10-12,14H2,1-4H3
InChIKeyPTEQWDKZYGJZHC-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.93
Rot. Bonds8

About 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran

6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran (PubChem CID 54207005) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran
PubChem CID54207005
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran
SMILESCC(=CCOc1ccc2c(c1)OCC2)CCC1OC1(C)CC(C)C
InChIInChI=1S/C21H30O3/c1-15(2)14-21(4)20(24-21)8-5-16(3)9-11-22-18-7-6-17-10-12-23-19(17)13-18/h6-7,9,13,15,20H,5,8,10-12,14H2,1-4H3
InChIKeyPTEQWDKZYGJZHC-UHFFFAOYSA-N
XLogP4.93
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.93
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'}

Analyze 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran with MolForge

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Related Compounds

Precocene I
CID 28619
Osmorhizole
CID 3083821
Homopterocarpin
CID 101795
((p-Nonylphenoxy)methyl)oxirane
CID 61374
6-Benzyloxy-2,3-dihydro-benzofuran
CID 18005853
Encecalol
CID 184893
Npc199963
CID 454892
Benzene, 1,3,5-trimethoxy-2-(phenylmethyl)-
CID 89845
6,7-Dimethoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 226647
Quercetol B
CID 44257133
Hemileiocarpin
CID 70995758
1,3,5-Trimethoxy-2-propenylbenzene
CID 643381

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran (CID 54207005) is 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran is CC(=CCOc1ccc2c(c1)OCC2)CCC1OC1(C)CC(C)C.
What is the InChIKey of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran?
The InChIKey is PTEQWDKZYGJZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(2)14-21(4)20(24-21)8-5-16(3)9-11-22-18-7-6-17-10-12-23-19(17)13-18/h6-7,9,13,15,20H,5,8,10-12,14H2,1-4H3.
What are the key properties of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran?
6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran has a molecular weight of 330.47 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pent-2-enoxy]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 54207005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).