2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane

C17H30O3 — CID 134942052

IUPAC2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane
SMILESCC1CCC(C(C)C)C(OCC/C=C/C2OCCO2)C1
InChIInChI=1S/C17H30O3/c1-13(2)15-8-7-14(3)12-16(15)18-9-5-4-6-17-19-10-11-20-17/h4,6,13-17H,5,7-12H2,1-3H3/b6-4+
InChIKeyGHMMMIJLNWWTJX-GQCTYLIASA-N
MW282.42 g/mol
LogP3.78
Rot. Bonds6

About 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane

2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane (PubChem CID 134942052) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane
PubChem CID134942052
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane
SMILESCC1CCC(C(C)C)C(OCC/C=C/C2OCCO2)C1
InChIInChI=1S/C17H30O3/c1-13(2)15-8-7-14(3)12-16(15)18-9-5-4-6-17-19-10-11-20-17/h4,6,13-17H,5,7-12H2,1-3H3/b6-4+
InChIKeyGHMMMIJLNWWTJX-GQCTYLIASA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,2'S,3aR,5'R,6aS)-5'-methyl-2'-propan-2-ylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 10585915
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135031118
(2R,2'S,3aS,5'R,6aR)-5'-methyl-2'-propan-2-ylspiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 135037887
[3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164195
4-Ethenyl-2-(4-methylcyclohexyl)-1,3-dioxolane
CID 19009126
2-[(2S)-2,6-dimethylhept-5-enyl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-1,3-dioxolane
CID 44466971
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]methyl]-1,3-dioxolane
CID 59987664
5-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
CID 70171059
5-Methyl-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
CID 70171785
5-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]deca-1,8-diene
CID 70565816

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane?
The IUPAC name of 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane (CID 134942052) is 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane?
The canonical SMILES for 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane is CC1CCC(C(C)C)C(OCC/C=C/C2OCCO2)C1.
What is the InChIKey of 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane?
The InChIKey is GHMMMIJLNWWTJX-GQCTYLIASA-N. The full InChI is InChI=1S/C17H30O3/c1-13(2)15-8-7-14(3)12-16(15)18-9-5-4-6-17-19-10-11-20-17/h4,6,13-17H,5,7-12H2,1-3H3/b6-4+.
What are the key properties of 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane?
2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane has a molecular weight of 282.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-1-enyl]-1,3-dioxolane is sourced from PubChem (CID 134942052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).