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'}

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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).