[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate

C23H32O4 — CID 153307202

IUPAC[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CCC(COC(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C23H32O4/c1-4-18(3)23(25)27-16-21-11-9-20(10-12-21)15-26-22(24)14-13-19-7-5-17(2)6-8-19/h5-8,13-14,18,20-21H,4,9-12,15-16H2,1-3H3/b14-13+
InChIKeyWYUZRLDTFHNRBD-BUHFOSPRSA-N
MW372.51 g/mol
LogP4.95
Rot. Bonds8

About [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate

[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate (PubChem CID 153307202) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate
PubChem CID153307202
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CCC(COC(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C23H32O4/c1-4-18(3)23(25)27-16-21-11-9-20(10-12-21)15-26-22(24)14-13-19-7-5-17(2)6-8-19/h5-8,13-14,18,20-21H,4,9-12,15-16H2,1-3H3/b14-13+
InChIKeyWYUZRLDTFHNRBD-BUHFOSPRSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate with MolForge

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Related Compounds

cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232790
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
cyclopropylmethyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 173461452
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate
CID 59230395
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187398
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate?
The IUPAC name of [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate (CID 153307202) is [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate.
What is the SMILES notation for [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate?
The canonical SMILES for [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate is CCC(C)C(=O)OCC1CCC(COC(=O)/C=C/c2ccc(C)cc2)CC1.
What is the InChIKey of [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate?
The InChIKey is WYUZRLDTFHNRBD-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H32O4/c1-4-18(3)23(25)27-16-21-11-9-20(10-12-21)15-26-22(24)14-13-19-7-5-17(2)6-8-19/h5-8,13-14,18,20-21H,4,9-12,15-16H2,1-3H3/b14-13+.
What are the key properties of [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate?
[4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate has a molecular weight of 372.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2-methylbutanoate is sourced from PubChem (CID 153307202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).