1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene

C23H36O — CID 10496550

IUPAC1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene
SMILESCOc1ccc([C@@H](/C=C2\C[C@H](C)CC[C@H]2C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C23H36O/c1-16(2)21-13-8-17(3)14-19(21)15-22(23(4,5)6)18-9-11-20(24-7)12-10-18/h9-12,15-17,21-22H,8,13-14H2,1-7H3/b19-15+/t17-,21+,22-/m1/s1
InChIKeyZXQYJRXODXWVBW-PHRZIAHYSA-N
MW328.54 g/mol
LogP6.84
Rot. Bonds4

About 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene

1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene (PubChem CID 10496550) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene
PubChem CID10496550
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene
SMILESCOc1ccc([C@@H](/C=C2\C[C@H](C)CC[C@H]2C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C23H36O/c1-16(2)21-13-8-17(3)14-19(21)15-22(23(4,5)6)18-9-11-20(24-7)12-10-18/h9-12,15-17,21-22H,8,13-14H2,1-7H3/b19-15+/t17-,21+,22-/m1/s1
InChIKeyZXQYJRXODXWVBW-PHRZIAHYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene (CID 10496550) is 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene is COc1ccc([C@@H](/C=C2\C[C@H](C)CC[C@H]2C(C)C)C(C)(C)C)cc1.
What is the InChIKey of 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene?
The InChIKey is ZXQYJRXODXWVBW-PHRZIAHYSA-N. The full InChI is InChI=1S/C23H36O/c1-16(2)21-13-8-17(3)14-19(21)15-22(23(4,5)6)18-9-11-20(24-7)12-10-18/h9-12,15-17,21-22H,8,13-14H2,1-7H3/b19-15+/t17-,21+,22-/m1/s1.
What are the key properties of 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene?
1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene has a molecular weight of 328.54 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene is sourced from PubChem (CID 10496550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).