[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C32H42O6 — CID 18178687

IUPAC[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESC=CCc1ccc(OC(C)(C)C)c(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC(C)(C)C
InChIInChI=1S/C32H42O6/c1-11-12-23-15-20-27(37-31(5,6)7)25(28(23)38-32(8,9)10)18-19-26(33)22-13-16-24(17-14-22)35-21-36-29(34)30(2,3)4/h11,13-20H,1,12,21H2,2-10H3/b19-18+
InChIKeyDKKMZDLVCKGXAG-VHEBQXMUSA-N
MW522.68 g/mol
LogP7.59
Rot. Bonds10

About [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178687) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID18178687
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESC=CCc1ccc(OC(C)(C)C)c(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC(C)(C)C
InChIInChI=1S/C32H42O6/c1-11-12-23-15-20-27(37-31(5,6)7)25(28(23)38-32(8,9)10)18-19-26(33)22-13-16-24(17-14-22)35-21-36-29(34)30(2,3)4/h11,13-20H,1,12,21H2,2-10H3/b19-18+
InChIKeyDKKMZDLVCKGXAG-VHEBQXMUSA-N
XLogP7.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178687) is [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is C=CCc1ccc(OC(C)(C)C)c(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC(C)(C)C.
What is the InChIKey of [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is DKKMZDLVCKGXAG-VHEBQXMUSA-N. The full InChI is InChI=1S/C32H42O6/c1-11-12-23-15-20-27(37-31(5,6)7)25(28(23)38-32(8,9)10)18-19-26(33)22-13-16-24(17-14-22)35-21-36-29(34)30(2,3)4/h11,13-20H,1,12,21H2,2-10H3/b19-18+.
What are the key properties of [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 522.68 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).