[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate

C28H44O5 — CID 162483593

IUPAC[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
SMILESCCCCCCCCCOc1ccc(/C=C/C(=O)OCC(C)(C)COC(=O)C(C)CC)cc1
InChIInChI=1S/C28H44O5/c1-6-8-9-10-11-12-13-20-31-25-17-14-24(15-18-25)16-19-26(29)32-21-28(4,5)22-33-27(30)23(3)7-2/h14-19,23H,6-13,20-22H2,1-5H3/b19-16+
InChIKeyPXJLDGHGBOQRTR-KNTRCKAVSA-N
MW460.66 g/mol
LogP6.99
Rot. Bonds17

About [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate

[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate (PubChem CID 162483593) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
PubChem CID162483593
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
SMILESCCCCCCCCCOc1ccc(/C=C/C(=O)OCC(C)(C)COC(=O)C(C)CC)cc1
InChIInChI=1S/C28H44O5/c1-6-8-9-10-11-12-13-20-31-25-17-14-24(15-18-25)16-19-26(29)32-21-28(4,5)22-33-27(30)23(3)7-2/h14-19,23H,6-13,20-22H2,1-5H3/b19-16+
InChIKeyPXJLDGHGBOQRTR-KNTRCKAVSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
[4-[[(E)-3-(4-octoxyphenyl)prop-2-enoyl]amino]cyclohexyl] 2-methylbutanoate
CID 168837448
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate?
The IUPAC name of [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate (CID 162483593) is [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate.
What is the SMILES notation for [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate?
The canonical SMILES for [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate is CCCCCCCCCOc1ccc(/C=C/C(=O)OCC(C)(C)COC(=O)C(C)CC)cc1.
What is the InChIKey of [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate?
The InChIKey is PXJLDGHGBOQRTR-KNTRCKAVSA-N. The full InChI is InChI=1S/C28H44O5/c1-6-8-9-10-11-12-13-20-31-25-17-14-24(15-18-25)16-19-26(29)32-21-28(4,5)22-33-27(30)23(3)7-2/h14-19,23H,6-13,20-22H2,1-5H3/b19-16+.
What are the key properties of [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate?
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate has a molecular weight of 460.66 g/mol, XLogP of 6.99, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate is sourced from PubChem (CID 162483593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).