(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol

C21H32O — CID 101052478

IUPAC(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
SMILESC/C(=C\[C@H](O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)Cc1ccccc1
InChIInChI=1S/C21H32O/c1-15(2)19-11-10-16(3)13-20(19)21(22)14-17(4)12-18-8-6-5-7-9-18/h5-9,14-16,19-22H,10-13H2,1-4H3/b17-14+/t16-,19-,20-,21+/m1/s1
InChIKeyMFBZAYMXVWUQSO-BRUGEDKQSA-N
MW300.49 g/mol
LogP5.24
Rot. Bonds5

About (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol

(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol (PubChem CID 101052478) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
PubChem CID101052478
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
SMILESC/C(=C\[C@H](O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)Cc1ccccc1
InChIInChI=1S/C21H32O/c1-15(2)19-11-10-16(3)13-20(19)21(22)14-17(4)12-18-8-6-5-7-9-18/h5-9,14-16,19-22H,10-13H2,1-4H3/b17-14+/t16-,19-,20-,21+/m1/s1
InChIKeyMFBZAYMXVWUQSO-BRUGEDKQSA-N
XLogP5.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol
CID 101356340
(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol
CID 101174952
(E,1S)-1-(5-methyl-2-propan-2-ylcyclohexyl)-3-phenylprop-2-en-1-ol
CID 101174954
(E,1R)-3-cyclohexyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol
CID 101356330
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
5-methyl-N-phenylmethoxy-2-propan-2-ylcyclohexan-1-amine
CID 82708859
(E,1R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 15984657
benzyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphane
CID 562813
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388

Frequently Asked Questions

What is the IUPAC name of (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol?
The IUPAC name of (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol (CID 101052478) is (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol.
What is the SMILES notation for (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol?
The canonical SMILES for (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol is C/C(=C\[C@H](O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)Cc1ccccc1.
What is the InChIKey of (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol?
The InChIKey is MFBZAYMXVWUQSO-BRUGEDKQSA-N. The full InChI is InChI=1S/C21H32O/c1-15(2)19-11-10-16(3)13-20(19)21(22)14-17(4)12-18-8-6-5-7-9-18/h5-9,14-16,19-22H,10-13H2,1-4H3/b17-14+/t16-,19-,20-,21+/m1/s1.
What are the key properties of (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol?
(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol has a molecular weight of 300.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol is sourced from PubChem (CID 101052478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).