[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate

C17H28O3 — CID 137392245

IUPAC[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate
SMILESC/C=C(\C)CCC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C
InChIInChI=1S/C17H28O3/c1-6-12(2)7-10-16(18)20-15-11-14(17(4,5)19)9-8-13(15)3/h6,8,14-15,19H,7,9-11H2,1-5H3/b12-6+/t14-,15+/m1/s1
InChIKeyDEBLIZQXECIXBD-KOHOMEMWSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds5

About [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate

[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate (PubChem CID 137392245) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate.

Molecular Properties

Compound Name[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate
PubChem CID137392245
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate
SMILESC/C=C(\C)CCC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C
InChIInChI=1S/C17H28O3/c1-6-12(2)7-10-16(18)20-15-11-14(17(4,5)19)9-8-13(15)3/h6,8,14-15,19H,7,9-11H2,1-5H3/b12-6+/t14-,15+/m1/s1
InChIKeyDEBLIZQXECIXBD-KOHOMEMWSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxy-4-oxobutanoic acid
CID 70400205
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
CID 137392250
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
CID 58319893
[5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (2-methoxyphenyl) carbonate
CID 70494656
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 102374650
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
CID 50943567
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
[(1S)-2-methylcyclopent-2-en-1-yl] butanoate
CID 67826097
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
CID 59482793
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
CID 59482845

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate?
The IUPAC name of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate (CID 137392245) is [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate.
What is the SMILES notation for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate?
The canonical SMILES for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate is C/C=C(\C)CCC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C.
What is the InChIKey of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate?
The InChIKey is DEBLIZQXECIXBD-KOHOMEMWSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-12(2)7-10-16(18)20-15-11-14(17(4,5)19)9-8-13(15)3/h6,8,14-15,19H,7,9-11H2,1-5H3/b12-6+/t14-,15+/m1/s1.
What are the key properties of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate?
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate has a molecular weight of 280.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate is sourced from PubChem (CID 137392245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).