[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C21H27ClO4 — CID 7457630

IUPAC[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H27ClO4/c1-14(2)18-9-7-15(3)11-19(18)26-21(24)13-25-20(23)10-8-16-5-4-6-17(22)12-16/h4-6,8,10,12,14-15,18-19H,7,9,11,13H2,1-3H3/b10-8+/t15-,18-,19-/m1/s1
InChIKeyPNSAFPSIAFPWSP-SRXLTFOMSA-N
MW378.90 g/mol
LogP4.90
Rot. Bonds6

About [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7457630) has the molecular formula C21H27ClO4 and a molecular weight of 378.90 g/mol. Its IUPAC name is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7457630
Molecular FormulaC21H27ClO4
Molecular Weight378.90 g/mol
Exact Mass378.16
IUPAC Name[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H27ClO4/c1-14(2)18-9-7-15(3)11-19(18)26-21(24)13-25-20(23)10-8-16-5-4-6-17(22)12-16/h4-6,8,10,12,14-15,18-19H,7,9,11,13H2,1-3H3/b10-8+/t15-,18-,19-/m1/s1
InChIKeyPNSAFPSIAFPWSP-SRXLTFOMSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 7675195
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2,4-dichlorophenoxy)acetate
CID 53297550
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 51685606
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate
CID 7159464
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7457630) is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is PNSAFPSIAFPWSP-SRXLTFOMSA-N. The full InChI is InChI=1S/C21H27ClO4/c1-14(2)18-9-7-15(3)11-19(18)26-21(24)13-25-20(23)10-8-16-5-4-6-17(22)12-16/h4-6,8,10,12,14-15,18-19H,7,9,11,13H2,1-3H3/b10-8+/t15-,18-,19-/m1/s1.
What are the key properties of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 378.90 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7457630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).