methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate

C27H34O4 — CID 58489892

IUPACmethyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate
SMILESCCC(C)(CCCC(C)(C)c1ccc(OC(=O)/C=C/c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C27H34O4/c1-6-27(4,25(29)30-5)20-10-19-26(2,3)22-14-16-23(17-15-22)31-24(28)18-13-21-11-8-7-9-12-21/h7-9,11-18H,6,10,19-20H2,1-5H3/b18-13+
InChIKeyGTXCXVGYLOKRHK-QGOAFFKASA-N
MW422.57 g/mol
LogP6.34
Rot. Bonds10

About methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate

methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate (PubChem CID 58489892) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate
PubChem CID58489892
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namemethyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate
SMILESCCC(C)(CCCC(C)(C)c1ccc(OC(=O)/C=C/c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C27H34O4/c1-6-27(4,25(29)30-5)20-10-19-26(2,3)22-14-16-23(17-15-22)31-24(28)18-13-21-11-8-7-9-12-21/h7-9,11-18H,6,10,19-20H2,1-5H3/b18-13+
InChIKeyGTXCXVGYLOKRHK-QGOAFFKASA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 76628888
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[4-(propanoylamino)phenyl] (E)-3-phenylprop-2-enoate
CID 17087246
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(2-methoxy-2-oxo-1,1-diphenylethyl) 3-phenylprop-2-enoate
CID 75086298
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate?
The IUPAC name of methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate (CID 58489892) is methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate.
What is the SMILES notation for methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate?
The canonical SMILES for methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate is CCC(C)(CCCC(C)(C)c1ccc(OC(=O)/C=C/c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate?
The InChIKey is GTXCXVGYLOKRHK-QGOAFFKASA-N. The full InChI is InChI=1S/C27H34O4/c1-6-27(4,25(29)30-5)20-10-19-26(2,3)22-14-16-23(17-15-22)31-24(28)18-13-21-11-8-7-9-12-21/h7-9,11-18H,6,10,19-20H2,1-5H3/b18-13+.
What are the key properties of methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate?
methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate has a molecular weight of 422.57 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2,6-dimethyl-6-[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]heptanoate is sourced from PubChem (CID 58489892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).