[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C31H40O8 — CID 18178551

IUPAC[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCc1cc(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c(OC(C)C)cc1OCOC(=O)C(C)(C)C
InChIInChI=1S/C31H40O8/c1-20(2)39-27-17-26(36-19-38-29(34)31(7,8)9)21(3)16-23(27)12-15-25(32)22-10-13-24(14-11-22)35-18-37-28(33)30(4,5)6/h10-17,20H,18-19H2,1-9H3/b15-12+
InChIKeyPKKAJLNSYWIPLX-NTCAYCPXSA-N
MW540.65 g/mol
LogP6.53
Rot. Bonds11

About [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178551) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID18178551
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCc1cc(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c(OC(C)C)cc1OCOC(=O)C(C)(C)C
InChIInChI=1S/C31H40O8/c1-20(2)39-27-17-26(36-19-38-29(34)31(7,8)9)21(3)16-23(27)12-15-25(32)22-10-13-24(14-11-22)35-18-37-28(33)30(4,5)6/h10-17,20H,18-19H2,1-9H3/b15-12+
InChIKeyPKKAJLNSYWIPLX-NTCAYCPXSA-N
XLogP6.53
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 54111163
1-(4-methoxyphenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 54156856
(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
[4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178084
[4-[3-[4-(2,2-dimethylpropanoyloxymethoxy)-2-propan-2-yloxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 57080161
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18179084
[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178844
[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178766
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-propan-2-yloxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18179026
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 67778591
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178551) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is Cc1cc(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c(OC(C)C)cc1OCOC(=O)C(C)(C)C.
What is the InChIKey of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is PKKAJLNSYWIPLX-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H40O8/c1-20(2)39-27-17-26(36-19-38-29(34)31(7,8)9)21(3)16-23(27)12-15-25(32)22-10-13-24(14-11-22)35-18-37-28(33)30(4,5)6/h10-17,20H,18-19H2,1-9H3/b15-12+.
What are the key properties of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 540.65 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).