[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate

C24H34O5 — CID 153307201

IUPAC[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC(COC(=O)/C=C/c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H34O5/c1-5-24(2,3)23(26)29-17-20-8-6-19(7-9-20)16-28-22(25)15-12-18-10-13-21(27-4)14-11-18/h10-15,19-20H,5-9,16-17H2,1-4H3/b15-12+
InChIKeyAMAXVIIQOFATDH-NTCAYCPXSA-N
MW402.53 g/mol
LogP5.04
Rot. Bonds9

About [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate

[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate (PubChem CID 153307201) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
PubChem CID153307201
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC(COC(=O)/C=C/c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H34O5/c1-5-24(2,3)23(26)29-17-20-8-6-19(7-9-20)16-28-22(25)15-12-18-10-13-21(27-4)14-11-18/h10-15,19-20H,5-9,16-17H2,1-4H3/b15-12+
InChIKeyAMAXVIIQOFATDH-NTCAYCPXSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
CID 153307254
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
cyclopropylmethyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232790
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59583279
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate (CID 153307201) is [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC(COC(=O)/C=C/c2ccc(OC)cc2)CC1.
What is the InChIKey of [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate?
The InChIKey is AMAXVIIQOFATDH-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H34O5/c1-5-24(2,3)23(26)29-17-20-8-6-19(7-9-20)16-28-22(25)15-12-18-10-13-21(27-4)14-11-18/h10-15,19-20H,5-9,16-17H2,1-4H3/b15-12+.
What are the key properties of [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate?
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate has a molecular weight of 402.53 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 153307201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).