[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate

C22H30O5 — CID 153307254

IUPAC[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCC(OC(=O)/C=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C22H30O5/c1-5-22(2,3)21(24)27-19-8-6-7-18(15-19)26-20(23)14-11-16-9-12-17(25-4)13-10-16/h9-14,18-19H,5-8,15H2,1-4H3/b14-11+
InChIKeyYHIFMSQJAVWMKH-SDNWHVSQSA-N
MW374.48 g/mol
LogP4.54
Rot. Bonds7

About [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate

[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate (PubChem CID 153307254) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
PubChem CID153307254
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCC(OC(=O)/C=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C22H30O5/c1-5-22(2,3)21(24)27-19-8-6-7-18(15-19)26-20(23)14-11-16-9-12-17(25-4)13-10-16/h9-14,18-19H,5-8,15H2,1-4H3/b14-11+
InChIKeyYHIFMSQJAVWMKH-SDNWHVSQSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 157144329
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 160726745
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate
CID 161417093
[8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145451136
[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 155627211
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate (CID 153307254) is [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCC(OC(=O)/C=C/c2ccc(OC)cc2)C1.
What is the InChIKey of [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is YHIFMSQJAVWMKH-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H30O5/c1-5-22(2,3)21(24)27-19-8-6-7-18(15-19)26-20(23)14-11-16-9-12-17(25-4)13-10-16/h9-14,18-19H,5-8,15H2,1-4H3/b14-11+.
What are the key properties of [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate?
[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 374.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 153307254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).