2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

C24H36O4 — CID 155639547

IUPAC2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCCCCCCc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C24H36O4/c1-5-7-8-9-10-11-20-12-14-21(15-13-20)16-17-22(25)27-18-19-28-23(26)24(3,4)6-2/h12-17H,5-11,18-19H2,1-4H3/b17-16+
InChIKeyWNMHELJOVABIHN-WUKNDPDISA-N
MW388.55 g/mol
LogP5.74
Rot. Bonds13

About 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 155639547) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID155639547
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCCCCCCc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C24H36O4/c1-5-7-8-9-10-11-20-12-14-21(15-13-20)16-17-22(25)27-18-19-28-23(26)24(3,4)6-2/h12-17H,5-11,18-19H2,1-4H3/b17-16+
InChIKeyWNMHELJOVABIHN-WUKNDPDISA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.74
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

2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 164986116
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (CID 155639547) is 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is CCCCCCCc1ccc(/C=C/C(=O)OCCOC(=O)C(C)(C)CC)cc1.
What is the InChIKey of 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is WNMHELJOVABIHN-WUKNDPDISA-N. The full InChI is InChI=1S/C24H36O4/c1-5-7-8-9-10-11-20-12-14-21(15-13-20)16-17-22(25)27-18-19-28-23(26)24(3,4)6-2/h12-17H,5-11,18-19H2,1-4H3/b17-16+.
What are the key properties of 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 388.55 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 155639547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).