(E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol

C20H32O2 — CID 15214872

IUPAC(E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C(O)C2OC2(C)C)C[C@@H]1C(=C)C
InChIInChI=1S/C20H32O2/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18-19(5,6)22-18/h8,11,15-18,21H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17?,18?,20-/m0/s1
InChIKeyVWSZHNCMHAEVRA-SOMHHHQZSA-N
MW304.47 g/mol
LogP4.66
Rot. Bonds5

About (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol

(E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol (PubChem CID 15214872) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol
PubChem CID15214872
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C(O)C2OC2(C)C)C[C@@H]1C(=C)C
InChIInChI=1S/C20H32O2/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18-19(5,6)22-18/h8,11,15-18,21H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17?,18?,20-/m0/s1
InChIKeyVWSZHNCMHAEVRA-SOMHHHQZSA-N
XLogP4.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol?
The IUPAC name of (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol (CID 15214872) is (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol.
What is the SMILES notation for (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol?
The canonical SMILES for (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol is C=C[C@@]1(C)CC[C@H](/C(C)=C/C(O)C2OC2(C)C)C[C@@H]1C(=C)C.
What is the InChIKey of (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol?
The InChIKey is VWSZHNCMHAEVRA-SOMHHHQZSA-N. The full InChI is InChI=1S/C20H32O2/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18-19(5,6)22-18/h8,11,15-18,21H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17?,18?,20-/m0/s1.
What are the key properties of (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol?
(E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol has a molecular weight of 304.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethyloxiran-2-yl)-3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]but-2-en-1-ol is sourced from PubChem (CID 15214872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).