1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene

C20H30O — CID 10803162

IUPAC1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
SMILESCOc1cccc([C@H](C)/C=C2\C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C20H30O/c1-14(2)20-10-9-15(3)11-18(20)12-16(4)17-7-6-8-19(13-17)21-5/h6-8,12-16,20H,9-11H2,1-5H3/b18-12+/t15-,16-,20+/m1/s1
InChIKeyYHKAECPDVKXGSW-ZQKHLXFTSA-N
MW286.46 g/mol
LogP5.82
Rot. Bonds4

About 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene

1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene (PubChem CID 10803162) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
PubChem CID10803162
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
SMILESCOc1cccc([C@H](C)/C=C2\C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C20H30O/c1-14(2)20-10-9-15(3)11-18(20)12-16(4)17-7-6-8-19(13-17)21-5/h6-8,12-16,20H,9-11H2,1-5H3/b18-12+/t15-,16-,20+/m1/s1
InChIKeyYHKAECPDVKXGSW-ZQKHLXFTSA-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-methoxy-4-[(1E,2S)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene
CID 10613233
azane;1-but-3-en-2-yl-3-methoxybenzene
CID 143849691
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 81382365
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-amine
CID 81375875
[(3-methoxyphenyl)-(4-methylcyclohexyl)methyl]hydrazine
CID 105191732
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570
2-cyclopropyl-1-(3-methoxyphenyl)ethanamine
CID 55295548
2-cyclopropyl-1-(3-methoxyphenyl)propan-1-amine
CID 115785759
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
[(3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methyl]hydrazine
CID 105232508

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
The IUPAC name of 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene (CID 10803162) is 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene.
What is the SMILES notation for 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
The canonical SMILES for 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene is COc1cccc([C@H](C)/C=C2\C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
The InChIKey is YHKAECPDVKXGSW-ZQKHLXFTSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)20-10-9-15(3)11-18(20)12-16(4)17-7-6-8-19(13-17)21-5/h6-8,12-16,20H,9-11H2,1-5H3/b18-12+/t15-,16-,20+/m1/s1.
What are the key properties of 1-methoxy-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene?
1-methoxy-3-[(1E,2R)-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-3-[(1E,2R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]propan-2-yl]benzene is sourced from PubChem (CID 10803162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).