[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C33H44O6 — CID 18179046

IUPAC[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCOc1c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C(C)C)c(OC(=O)C(C)(C)C)c1C(C)C
InChIInChI=1S/C33H44O6/c1-12-37-28-23(15-18-26(34)22-13-16-24(17-14-22)38-30(35)32(6,7)8)19-25(20(2)3)29(27(28)21(4)5)39-31(36)33(9,10)11/h13-21H,12H2,1-11H3/b18-15+
InChIKeyRSGMUNSHOMOWHU-OBGWFSINSA-N
MW536.71 g/mol
LogP8.13
Rot. Bonds9

About [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18179046) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID18179046
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCOc1c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C(C)C)c(OC(=O)C(C)(C)C)c1C(C)C
InChIInChI=1S/C33H44O6/c1-12-37-28-23(15-18-26(34)22-13-16-24(17-14-22)38-30(35)32(6,7)8)19-25(20(2)3)29(27(28)21(4)5)39-31(36)33(9,10)11/h13-21H,12H2,1-11H3/b18-15+
InChIKeyRSGMUNSHOMOWHU-OBGWFSINSA-N
XLogP8.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 54498960
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178617
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178713
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245342
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
[4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245326
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178120
[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-ethylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate;[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173345055
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179045
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173244553
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178624
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxy)-6-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179080

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18179046) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCOc1c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C(C)C)c(OC(=O)C(C)(C)C)c1C(C)C.
What is the InChIKey of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is RSGMUNSHOMOWHU-OBGWFSINSA-N. The full InChI is InChI=1S/C33H44O6/c1-12-37-28-23(15-18-26(34)22-13-16-24(17-14-22)38-30(35)32(6,7)8)19-25(20(2)3)29(27(28)21(4)5)39-31(36)33(9,10)11/h13-21H,12H2,1-11H3/b18-15+.
What are the key properties of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 536.71 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18179046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).