5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene

C17H26O — CID 91403569

IUPAC5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene
SMILESCCCC(CC1=C=C(C)C=C(OC)C=C1)C(C)C
InChIInChI=1S/C17H26O/c1-6-7-16(13(2)3)12-15-8-9-17(18-5)11-14(4)10-15/h8-9,11,13,16H,6-7,12H2,1-5H3
InChIKeyHGNRPKHXUDBTLI-UHFFFAOYSA-N
MW246.39 g/mol
LogP5.02
Rot. Bonds6

About 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene

5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene (PubChem CID 91403569) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene
PubChem CID91403569
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene
SMILESCCCC(CC1=C=C(C)C=C(OC)C=C1)C(C)C
InChIInChI=1S/C17H26O/c1-6-7-16(13(2)3)12-15-8-9-17(18-5)11-14(4)10-15/h8-9,11,13,16H,6-7,12H2,1-5H3
InChIKeyHGNRPKHXUDBTLI-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene (CID 91403569) is 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene is CCCC(CC1=C=C(C)C=C(OC)C=C1)C(C)C.
What is the InChIKey of 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene?
The InChIKey is HGNRPKHXUDBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-6-7-16(13(2)3)12-15-8-9-17(18-5)11-14(4)10-15/h8-9,11,13,16H,6-7,12H2,1-5H3.
What are the key properties of 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene?
5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene has a molecular weight of 246.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-1-(2-propan-2-ylpentyl)cyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 91403569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).