[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H28O3 — CID 144774700

IUPAC[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H]2C[C@@H](C)CCC2C(C)C)cc1
InChIInChI=1S/C20H28O3/c1-14(2)18-11-5-15(3)13-19(18)23-20(21)12-8-16-6-9-17(22-4)10-7-16/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3/b12-8+/t15-,18?,19-/m0/s1
InChIKeyAGLQXDKCRYSDQR-OLSPSEQTSA-N
MW316.44 g/mol
LogP4.71
Rot. Bonds5

About [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 144774700) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID144774700
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H]2C[C@@H](C)CCC2C(C)C)cc1
InChIInChI=1S/C20H28O3/c1-14(2)18-11-5-15(3)13-19(18)23-20(21)12-8-16-6-9-17(22-4)10-7-16/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3/b12-8+/t15-,18?,19-/m0/s1
InChIKeyAGLQXDKCRYSDQR-OLSPSEQTSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100941742
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
CID 102076289
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
CID 58592321
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(6-methoxynaphthalen-2-yl)propanoate
CID 84820404
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 51695527
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate
CID 7159464
[(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene
CID 102405534

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 144774700) is [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H]2C[C@@H](C)CCC2C(C)C)cc1.
What is the InChIKey of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is AGLQXDKCRYSDQR-OLSPSEQTSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)18-11-5-15(3)13-19(18)23-20(21)12-8-16-6-9-17(22-4)10-7-16/h6-10,12,14-15,18-19H,5,11,13H2,1-4H3/b12-8+/t15-,18?,19-/m0/s1.
What are the key properties of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 144774700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).