[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate

C16H28O3 — CID 137392250

IUPAC[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C
InChIInChI=1S/C16H28O3/c1-5-6-7-8-15(17)19-14-11-13(16(3,4)18)10-9-12(14)2/h9,13-14,18H,5-8,10-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyJJDSGAXFOAUFRD-KGLIPLIRSA-N
MW268.40 g/mol
LogP3.61
Rot. Bonds6

About [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate

[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate (PubChem CID 137392250) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate.

Molecular Properties

Compound Name[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
PubChem CID137392250
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C[C@H](C(C)(C)O)CC=C1C
InChIInChI=1S/C16H28O3/c1-5-6-7-8-15(17)19-14-11-13(16(3,4)18)10-9-12(14)2/h9,13-14,18H,5-8,10-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyJJDSGAXFOAUFRD-KGLIPLIRSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
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

[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] (E)-4-methylhex-4-enoate
CID 137392245
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
CID 50943567
[(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
[(1S)-2-methylcyclopent-2-en-1-yl] butanoate
CID 67826097
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
(2-oxooxan-3-yl) hexanoate
CID 154966078
cyclopropyl decanoate
CID 154321154
(1R)-2-methyl-5-(2-methylheptan-2-yl)cyclohex-2-ene-1-carbaldehyde
CID 130305073
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate?
The IUPAC name of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate (CID 137392250) is [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate.
What is the SMILES notation for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate?
The canonical SMILES for [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is JJDSGAXFOAUFRD-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-6-7-8-15(17)19-14-11-13(16(3,4)18)10-9-12(14)2/h9,13-14,18H,5-8,10-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of [(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate?
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate has a molecular weight of 268.40 g/mol, XLogP of 3.61, 6 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] hexanoate is sourced from PubChem (CID 137392250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).