1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene

C20H30O — CID 10613233

IUPAC1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
SMILESCOc1ccc([C@@H](C)/C=C2\C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C20H30O/c1-14(2)20-11-6-15(3)12-18(20)13-16(4)17-7-9-19(21-5)10-8-17/h7-10,13-16,20H,6,11-12H2,1-5H3/b18-13+/t15-,16+,20+/m1/s1
InChIKeyCBEXAFBYNDCJGB-ISGJVSIQSA-N
MW286.46 g/mol
LogP5.82
Rot. Bonds4

About 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene

1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene (PubChem CID 10613233) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
PubChem CID10613233
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
SMILESCOc1ccc([C@@H](C)/C=C2\C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C20H30O/c1-14(2)20-11-6-15(3)12-18(20)13-16(4)17-7-9-19(21-5)10-8-17/h7-10,13-16,20H,6,11-12H2,1-5H3/b18-13+/t15-,16+,20+/m1/s1
InChIKeyCBEXAFBYNDCJGB-ISGJVSIQSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E,2S)-3,3-dimethyl-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]butan-2-yl]-4-methoxybenzene
CID 10496550
1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
CID 10803162
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
1-methoxy-4-[(4-methoxyphenyl)-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
CID 102295766
1-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-2-amine
CID 55016000
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-amine
CID 103562144
cis-(3R,6R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 7064759
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
CID 81370708
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 81370541
1-(3,4-dimethylcyclohexyl)oxy-1-(4-methoxyphenyl)propan-2-amine
CID 64746888
(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691
1-cyclobutyl-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 115714644

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
The IUPAC name of 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene (CID 10613233) is 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene.
What is the SMILES notation for 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
The canonical SMILES for 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene is COc1ccc([C@@H](C)/C=C2\C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
The InChIKey is CBEXAFBYNDCJGB-ISGJVSIQSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)20-11-6-15(3)12-18(20)13-16(4)17-7-9-19(21-5)10-8-17/h7-10,13-16,20H,6,11-12H2,1-5H3/b18-13+/t15-,16+,20+/m1/s1.
What are the key properties of 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene has a molecular weight of 286.46 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene is sourced from PubChem (CID 10613233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).