[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate

C28H43NO4 — CID 155627211

IUPAC[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)OC2CCN(C(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C28H43NO4/c1-5-7-8-9-10-11-22-32-24-15-12-23(13-16-24)14-17-26(30)33-25-18-20-29(21-19-25)27(31)28(3,4)6-2/h12-17,25H,5-11,18-22H2,1-4H3/b17-14+
InChIKeyOJEGZKMJVPYWAD-SAPNQHFASA-N
MW457.66 g/mol
LogP6.41
Rot. Bonds13

About [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate

[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate (PubChem CID 155627211) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate
PubChem CID155627211
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Name[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)OC2CCN(C(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C28H43NO4/c1-5-7-8-9-10-11-22-32-24-15-12-23(13-16-24)14-17-26(30)33-25-18-20-29(21-19-25)27(31)28(3,4)6-2/h12-17,25H,5-11,18-22H2,1-4H3/b17-14+
InChIKeyOJEGZKMJVPYWAD-SAPNQHFASA-N
XLogP6.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[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
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate
CID 162128551
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate (CID 155627211) is [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate is CCCCCCCCOc1ccc(/C=C/C(=O)OC2CCN(C(=O)C(C)(C)CC)CC2)cc1.
What is the InChIKey of [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The InChIKey is OJEGZKMJVPYWAD-SAPNQHFASA-N. The full InChI is InChI=1S/C28H43NO4/c1-5-7-8-9-10-11-22-32-24-15-12-23(13-16-24)14-17-26(30)33-25-18-20-29(21-19-25)27(31)28(3,4)6-2/h12-17,25H,5-11,18-22H2,1-4H3/b17-14+.
What are the key properties of [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate has a molecular weight of 457.66 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 155627211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).