2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol

C22H28O — CID 142470479

IUPAC2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol
SMILESC=C(/C=C/c1ccc(O)c(C)c1)CC1C=C(C(=C)C)CCC1C
InChIInChI=1S/C22H28O/c1-15(2)20-10-7-17(4)21(14-20)12-16(3)6-8-19-9-11-22(23)18(5)13-19/h6,8-9,11,13-14,17,21,23H,1,3,7,10,12H2,2,4-5H3/b8-6+
InChIKeyZIAPSJRYWASOLB-SOFGYWHQSA-N
MW308.47 g/mol
LogP6.21
Rot. Bonds5

About 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol

2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol (PubChem CID 142470479) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol
PubChem CID142470479
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol
SMILESC=C(/C=C/c1ccc(O)c(C)c1)CC1C=C(C(=C)C)CCC1C
InChIInChI=1S/C22H28O/c1-15(2)20-10-7-17(4)21(14-20)12-16(3)6-8-19-9-11-22(23)18(5)13-19/h6,8-9,11,13-14,17,21,23H,1,3,7,10,12H2,2,4-5H3/b8-6+
InChIKeyZIAPSJRYWASOLB-SOFGYWHQSA-N
XLogP6.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol (CID 142470479) is 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol is C=C(/C=C/c1ccc(O)c(C)c1)CC1C=C(C(=C)C)CCC1C.
What is the InChIKey of 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol?
The InChIKey is ZIAPSJRYWASOLB-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H28O/c1-15(2)20-10-7-17(4)21(14-20)12-16(3)6-8-19-9-11-22(23)18(5)13-19/h6,8-9,11,13-14,17,21,23H,1,3,7,10,12H2,2,4-5H3/b8-6+.
What are the key properties of 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol?
2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol has a molecular weight of 308.47 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1E)-3-[(6-methyl-3-prop-1-en-2-ylcyclohex-2-en-1-yl)methyl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 142470479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).