3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene

C23H30OS — CID 142923315

IUPAC3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene
SMILESC=C(C)CCCCc1ccc(OCc2sc(C(=C)C)cc2C)cc1C
InChIInChI=1S/C23H30OS/c1-16(2)9-7-8-10-20-11-12-21(13-18(20)5)24-15-23-19(6)14-22(25-23)17(3)4/h11-14H,1,3,7-10,15H2,2,4-6H3
InChIKeyKDRVUPUDVQUDRF-UHFFFAOYSA-N
MW354.56 g/mol
LogP7.27
Rot. Bonds9

About 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene

3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene (PubChem CID 142923315) has the molecular formula C23H30OS and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene.

Molecular Properties

Compound Name3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene
PubChem CID142923315
Molecular FormulaC23H30OS
Molecular Weight354.56 g/mol
Exact Mass354.20
IUPAC Name3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene
SMILESC=C(C)CCCCc1ccc(OCc2sc(C(=C)C)cc2C)cc1C
InChIInChI=1S/C23H30OS/c1-16(2)9-7-8-10-20-11-12-21(13-18(20)5)24-15-23-19(6)14-22(25-23)17(3)4/h11-14H,1,3,7-10,15H2,2,4-6H3
InChIKeyKDRVUPUDVQUDRF-UHFFFAOYSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158313027
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene?
The IUPAC name of 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene (CID 142923315) is 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene.
What is the SMILES notation for 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene?
The canonical SMILES for 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene is C=C(C)CCCCc1ccc(OCc2sc(C(=C)C)cc2C)cc1C.
What is the InChIKey of 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene?
The InChIKey is KDRVUPUDVQUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30OS/c1-16(2)9-7-8-10-20-11-12-21(13-18(20)5)24-15-23-19(6)14-22(25-23)17(3)4/h11-14H,1,3,7-10,15H2,2,4-6H3.
What are the key properties of 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene?
3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene has a molecular weight of 354.56 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-methyl-4-(5-methylhex-5-enyl)phenoxy]methyl]-5-prop-1-en-2-ylthiophene is sourced from PubChem (CID 142923315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).