trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol

C21H28O2 — CID 12015876

IUPACtrans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol
SMILESC=C[C@@]1(O)CCCC[C@@H]1C(=C)COC/C=C(\C)c1ccccc1
InChIInChI=1S/C21H28O2/c1-4-21(22)14-9-8-12-20(21)18(3)16-23-15-13-17(2)19-10-6-5-7-11-19/h4-7,10-11,13,20,22H,1,3,8-9,12,14-16H2,2H3/b17-13+/t20-,21-/m1/s1
InChIKeyNIGWKIZGSZCJGP-SMPONBMESA-N
MW312.45 g/mol
LogP4.77
Rot. Bonds7

About trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol

trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol (PubChem CID 12015876) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol
PubChem CID12015876
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Nametrans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol
SMILESC=C[C@@]1(O)CCCC[C@@H]1C(=C)COC/C=C(\C)c1ccccc1
InChIInChI=1S/C21H28O2/c1-4-21(22)14-9-8-12-20(21)18(3)16-23-15-13-17(2)19-10-6-5-7-11-19/h4-7,10-11,13,20,22H,1,3,8-9,12,14-16H2,2H3/b17-13+/t20-,21-/m1/s1
InChIKeyNIGWKIZGSZCJGP-SMPONBMESA-N
XLogP4.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-but-2-en-2-yl]-1-ethenylcyclohexan-1-ol
CID 134858730
[(E)-4-hexadecoxybut-2-en-2-yl]benzene
CID 102429308
trans-(1R,2S)-1-(2-phenylprop-2-enyl)cyclohexane-1,2-diol
CID 101024510
trans-(1R,2R)-1-ethenyl-2-(1-tripropylsilylethenyl)cyclohexan-1-ol
CID 10881406
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]prop-1-en-2-ylbenzene
CID 102207934
1-ethynyl-2-(1-phenylethenyl)cyclohexan-1-ol
CID 102147005
(2Z)-2-[2-[(E)-3-phenylbut-2-enoxy]ethylhydrazinylidene]propanoic acid
CID 88728677
cyclohexanol;prop-1-en-2-ylbenzene
CID 69052526
[(E)-but-2-en-2-yl]benzene;methane;2-methylprop-1-ene
CID 155717398
2-benzoyl-N-[2-[(2-benzoyl-2-hydroxycyclohexanecarbonyl)-methylamino]ethyl]-2-hydroxy-N-methylcyclohexane-1-carboxamide
CID 59289814
[(Z)-4-bromobut-2-en-2-yl]benzene
CID 68809722
[(2E,4Z)-5-cyclohexylhexa-2,4-dien-2-yl]benzene
CID 177407839

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol (CID 12015876) is trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol is C=C[C@@]1(O)CCCC[C@@H]1C(=C)COC/C=C(\C)c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol?
The InChIKey is NIGWKIZGSZCJGP-SMPONBMESA-N. The full InChI is InChI=1S/C21H28O2/c1-4-21(22)14-9-8-12-20(21)18(3)16-23-15-13-17(2)19-10-6-5-7-11-19/h4-7,10-11,13,20,22H,1,3,8-9,12,14-16H2,2H3/b17-13+/t20-,21-/m1/s1.
What are the key properties of trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol?
trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol has a molecular weight of 312.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-ethenyl-2-[3-[(E)-3-phenylbut-2-enoxy]prop-1-en-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 12015876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).